Datasets:
ChemID stringlengths 6 6 | CAS stringlengths 7 34 | Original_SMILES stringlengths 1 81 | preferred_name stringlengths 0 102 | dsstox_substance_id stringlengths 13 55 | dsstox_compound_id stringlengths 9 59 | qc_level stringclasses 6
values | Canonical_QSARr stringlengths 1 54 | InChI_Code_QSARr stringlengths 17 88 | InChI Key_QSARr stringlengths 27 27 | Salt_Solvent stringclasses 1
value | Salt_Solvent_ID stringclasses 1
value | MPID stringlengths 5 23 | LogKOA_Ref stringclasses 13
values | LogKOA stringlengths 3 17 | Tr_1_Tst_0 stringclasses 1
value | source_sdf_record stringlengths 1 3 | SMILES_original stringlengths 1 54 | SMILES_canonical stringlengths 1 50 | structure_key stringlengths 5 54 | structure_status stringclasses 1
value | wildcard_atom_count stringclasses 1
value | source_dataset stringclasses 1
value | source_table stringclasses 1
value | source_row_first int64 1 270 | observation_count int64 1 1 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
100002 | 56-23-5 | ClC(Cl)(Cl)Cl | Carbon tetrachloride | DTXSID8020250 | DTXCID20250 | DSSTox_Low | ClC(Cl)(Cl)Cl | InChI=1S/CCl4/c2-1(3,4)5 | VZGDMQKNWNREIO-UHFFFAOYSA-N | 0 | 18816 | Abraham,MH et al. (2001) | 2.79 | 1 | 2 | ClC(Cl)(Cl)Cl | ClC(Cl)(Cl)Cl | ["ClC(Cl)(Cl)Cl"] | valid | 0 | opera_koa | opera_koa/KOA_QR.csv | 2 | 1 | |
100006 | 62-44-2 | CC(=O)Nc1ccc(cc1)OCC | Phenacetin | DTXSID1021116 | DTXCID001116 | DSSTox_Low | CC(=O)NC1C=CC(=CC=1)OCC | InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12) | CPJSUEIXXCENMM-UHFFFAOYSA-N | 0 | 18820 | Abraham,MH et al. (2001) | 9.59 | 1 | 6 | CC(=O)NC1C=CC(=CC=1)OCC | CCOc1ccc(NC(C)=O)cc1 | ["CCOc1ccc(NC(C)=O)cc1"] | valid | 0 | opera_koa | opera_koa/KOA_QR.csv | 6 | 1 | |
100010 | 67-56-1 | CO | Methanol | DTXSID2021731 | DTXCID801731 | DSSTox_Low | CO | InChI=1S/CH4O/c1-2/h2H,1H3 | OKKJLVBELUTLKV-UHFFFAOYSA-N | 0 | 18824 | Gruber,D et al. (1997) | 2.88 | 1 | 10 | CO | CO | ["CO"] | valid | 0 | opera_koa | opera_koa/KOA_QR.csv | 10 | 1 | |
100018 | 71-23-8 | CCCO | 1-Propanol | DTXSID2021739 | DTXCID001739 | DSSTox_High | CCCO | InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3 | BDERNNFJNOPAEC-UHFFFAOYSA-N | 0 | 18832 | Gruber,D et al. (1997) | 3.71 | 1 | 18 | CCCO | CCCO | ["CCCO"] | valid | 0 | opera_koa | opera_koa/KOA_QR.csv | 18 | 1 | |
100022 | 71-55-6 | CC(Cl)(Cl)Cl | 1,1,1-Trichloroethane | DTXSID0021381 | DTXCID501381 | DSSTox_Low | CC(Cl)(Cl)Cl | InChI=1S/C2H3Cl3/c1-2(3,4)5/h1H3 | UOCLXMDMGBRAIB-UHFFFAOYSA-N | 0 | 18836 | Abraham,MH et al. (2001) | 2.7 | 1 | 22 | CC(Cl)(Cl)Cl | CC(Cl)(Cl)Cl | ["CC(Cl)(Cl)Cl"] | valid | 0 | opera_koa | opera_koa/KOA_QR.csv | 22 | 1 | |
100027 | 74-84-0 | CC | Ethane | DTXSID6026377 | DTXCID106377 | DSSTox_Low | CC | InChI=1S/C2H6/c1-2/h1-2H3 | OTMSDBZUPAUEDD-UHFFFAOYSA-N | 0 | 18841 | Abraham,MH et al. (2001) | 0.42 | 1 | 26 | CC | CC | ["CC"] | valid | 0 | opera_koa | opera_koa/KOA_QR.csv | 26 | 1 | |
100028 | 74-85-1 | C=C | Ethylene | DTXSID1026378 | DTXCID605931 | DSSTox_Low | C=C | InChI=1S/C2H4/c1-2/h1-2H2 | VGGSQFUCUMXWEO-UHFFFAOYSA-N | 0 | 18842 | Abraham,MH et al. (2001) | 0.28 | 1 | 27 | C=C | C=C | ["C=C"] | valid | 0 | opera_koa | opera_koa/KOA_QR.csv | 27 | 1 | |
100030 | 74-88-4 | CI | Methyl iodide | DTXSID0024187 | DTXCID804187 | DSSTox_Low | CI | InChI=1S/CH3I/c1-2/h1H3 | INQOMBQAUSQDDS-UHFFFAOYSA-N | 0 | 18844 | Abraham,MH et al. (2001) | 2.16 | 1 | 29 | CI | CI | ["CI"] | valid | 0 | opera_koa | opera_koa/KOA_QR.csv | 29 | 1 | |
100031 | 74-89-5 | CN | Methylamine | DTXSID7025683 | DTXCID305683 | DSSTox_Low | CN | InChI=1S/CH5N/c1-2/h2H2,1H3 | BAVYZALUXZFZLV-UHFFFAOYSA-N | 0 | 18845 | Abraham,MH et al. (2001) | 1.9 | 1 | 30 | CN | CN | ["CN"] | valid | 0 | opera_koa | opera_koa/KOA_QR.csv | 30 | 1 | |
100035 | 75-03-6 | CCI | Ethane, iodo- | DTXSID9058783 | DTXCID1047730 | Public_High | CCI | InChI=1S/C2H5I/c1-2-3/h2H2,1H3 | HVTICUPFWKNHNG-UHFFFAOYSA-N | 0 | 18849 | Abraham,MH et al. (2001) | 2.59 | 1 | 34 | CCI | CCI | ["CCI"] | valid | 0 | opera_koa | opera_koa/KOA_QR.csv | 34 | 1 | |
100036 | 75-05-8 | CC#N | Acetonitrile | DTXSID7020009 | DTXCID909 | DSSTox_Low | CC#N | InChI=1S/C2H3N/c1-2-3/h1H3 | WEVYAHXRMPXWCK-UHFFFAOYSA-N | 0 | 18850 | Abraham,MH et al. (2001) | 2.31 | 1 | 35 | CC#N | CC#N | ["CC#N"] | valid | 0 | opera_koa | opera_koa/KOA_QR.csv | 35 | 1 | |
100042 | 75-73-0 | FC(F)(F)F | Carbon tetrafluoride | DTXSID2041757 | DTXCID0021757 | DSSTox_Low | FC(F)(F)F | InChI=1S/CF4/c2-1(3,4)5 | TXEYQDLBPFQVAA-UHFFFAOYSA-N | 0 | 18856 | Abraham,MH et al. (2001) | -0.95 | 1 | 41 | FC(F)(F)F | FC(F)(F)F | ["FC(F)(F)F"] | valid | 0 | opera_koa | opera_koa/KOA_QR.csv | 41 | 1 | |
100043 | 76-44-8 | ClC1(Cl)C2(Cl)C3C=CC(Cl)C3C1(Cl)C(Cl)=C2Cl | Heptachlor | DTXSID3020679 | DTXCID70679 | DSSTox_Low | ClC1(Cl)C2(Cl)C3C=CC(Cl)C3C1(Cl)C(Cl)=C2Cl | InChI=1S/C10H5Cl7/c11-4-2-1-3-5(4)9(15)7(13)6(12)8(3,14)10(9,16)17/h1-5H | FRCCEHPWNOQAEU-UHFFFAOYSA-N | 0 | 18857 | Shoeib,M & Harner,T (2002) | 7.64 | 1 | 42 | ClC1(Cl)C2(Cl)C3C=CC(Cl)C3C1(Cl)C(Cl)=C2Cl | ClC1=C(Cl)C2(Cl)C3C(Cl)C=CC3C1(Cl)C2(Cl)Cl | ["ClC1=C(Cl)C2(Cl)C3C(Cl)C=CC3C1(Cl)C2(Cl)Cl"] | valid | 0 | opera_koa | opera_koa/KOA_QR.csv | 42 | 1 | |
100050 | 79-00-5 | ClCC(Cl)Cl | 1,1,2-Trichloroethane | DTXSID5021380 | DTXCID101380 | DSSTox_Low | ClCC(Cl)Cl | InChI=1S/C2H3Cl3/c3-1-2(4)5/h2H,1H2 | UBOXGVDOUJQMTN-UHFFFAOYSA-N | 0 | 18864 | Abraham,MH et al. (2001) | 3.4 | 1 | 49 | ClCC(Cl)Cl | ClCC(Cl)Cl | ["ClCC(Cl)Cl"] | valid | 0 | opera_koa | opera_koa/KOA_QR.csv | 49 | 1 | |
100052 | 79-20-9 | COC(C)=O | Methyl acetate | DTXSID4021767 | DTXCID101767 | DSSTox_Low | COC(C)=O | InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3 | KXKVLQRXCPHEJC-UHFFFAOYSA-N | 0 | 18866 | Abraham,MH et al. (2001) | 2.31 | 1 | 51 | COC(C)=O | COC(C)=O | ["COC(C)=O"] | valid | 0 | opera_koa | opera_koa/KOA_QR.csv | 51 | 1 | |
100055 | 85-01-8 | c1cc2ccccc2c2ccccc21 | Phenanthrene | DTXSID6024254 | DTXCID904254 | DSSTox_Low | C1=CC2C=CC=CC=2C2C=CC=CC=21 | InChI=1S/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10H | YNPNZTXNASCQKK-UHFFFAOYSA-N | 0 | 18869 | Harner,T & Bidleman,TF (1998) | 7.57 | 1 | 54 | C1=CC2C=CC=CC=2C2C=CC=CC=21 | c1ccc2c(c1)ccc1ccccc12 | ["c1ccc2c(c1)ccc1ccccc12"] | valid | 0 | opera_koa | opera_koa/KOA_QR.csv | 54 | 1 | |
100060 | 91-20-3 | c1cccc2ccccc21 | Naphthalene | DTXSID8020913 | DTXCID00913 | DSSTox_Low | C1=CC=CC2=CC=CC=C21 | InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H | UFWIBTONFRDIAS-UHFFFAOYSA-N | 0 | 18874 | Abraham,MH et al. (2001) | 5.19 | 1 | 59 | C1=CC=CC2=CC=CC=C21 | c1ccc2ccccc2c1 | ["c1ccc2ccccc2c1"] | valid | 0 | opera_koa | opera_koa/KOA_QR.csv | 59 | 1 | |
100062 | 92-52-4 | c1ccccc1-c1ccccc1 | Biphenyl | DTXSID4020161 | DTXCID60161 | DSSTox_Low | C1=CC=CC=C1C1C=CC=CC=1 | InChI=1S/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H | ZUOUZKKEUPVFJK-UHFFFAOYSA-N | 0 | 18876 | Abraham,MH et al. (2001) | 6.15 | 1 | 61 | C1=CC=CC=C1C1C=CC=CC=1 | c1ccc(-c2ccccc2)cc1 | ["c1ccc(-c2ccccc2)cc1"] | valid | 0 | opera_koa | opera_koa/KOA_QR.csv | 61 | 1 | |
100063 | 95-47-6 | Cc1ccccc1C | o-Xylene | DTXSID3021807 | DTXCID501807 | DSSTox_Low | CC1C=CC=CC=1C | InChI=1S/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3 | CTQNGGLPUBDAKN-UHFFFAOYSA-N | 0 | 18877 | Gruber,D et al. (1997) | 3.91 | 1 | 62 | CC1C=CC=CC=1C | Cc1ccccc1C | ["Cc1ccccc1C"] | valid | 0 | opera_koa | opera_koa/KOA_QR.csv | 62 | 1 | |
100064 | 95-50-1 | Clc1ccccc1Cl | 1,2-Dichlorobenzene | DTXSID6020430 | DTXCID00430 | DSSTox_Low | ClC1C=CC=CC=1Cl | InChI=1S/C6H4Cl2/c7-5-3-1-2-4-6(5)8/h1-4H | RFFLAFLAYFXFSW-UHFFFAOYSA-N | 0 | 18878 | Harner,T & Mackay,D (1995) | 4.36 | 1 | 63 | ClC1C=CC=CC=1Cl | Clc1ccccc1Cl | ["Clc1ccccc1Cl"] | valid | 0 | opera_koa | opera_koa/KOA_QR.csv | 63 | 1 | |
100066 | 96-22-0 | CCC(=O)CC | 3-Pentanone | DTXSID6021820 | DTXCID301820 | DSSTox_Low | CCC(=O)CC | InChI=1S/C5H10O/c1-3-5(6)4-2/h3-4H2,1-2H3 | FDPIMTJIUBPUKL-UHFFFAOYSA-N | 0 | 18880 | Abraham,MH et al. (2001) | 3.2 | 1 | 65 | CCC(=O)CC | CCC(=O)CC | ["CCC(=O)CC"] | valid | 0 | opera_koa | opera_koa/KOA_QR.csv | 65 | 1 | |
100072 | 100-66-3 | COc1ccccc1 | Anisole | DTXSID4041608 | DTXCID2021608 | DSSTox_Low | COC1C=CC=CC=1 | InChI=1S/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3 | RDOXTESZEPMUJZ-UHFFFAOYSA-N | 0 | 18886 | Abraham,MH et al. (2001) | 4.01 | 1 | 71 | COC1C=CC=CC=1 | COc1ccccc1 | ["COc1ccccc1"] | valid | 0 | opera_koa | opera_koa/KOA_QR.csv | 71 | 1 | |
100076 | 105-54-4 | CCOC(=O)CCC | Ethyl butyrate | DTXSID6040111 | DTXCID4020111 | DSSTox_Low | CCOC(=O)CCC | InChI=1S/C6H12O2/c1-3-5-6(7)8-4-2/h3-5H2,1-2H3 | OBNCKNCVKJNDBV-UHFFFAOYSA-N | 0 | 18890 | Abraham,MH et al. (2001) | 3.56 | 1 | 75 | CCOC(=O)CCC | CCCC(=O)OCC | ["CCCC(=O)OCC"] | valid | 0 | opera_koa | opera_koa/KOA_QR.csv | 75 | 1 | |
100082 | 107-07-3 | OCCCl | 2-Chloroethanol | DTXSID1021877 | DTXCID601877 | DSSTox_Low | OCCCl | InChI=1S/C2H5ClO/c3-1-2-4/h4H,1-2H2 | SZIFAVKTNFCBPC-UHFFFAOYSA-N | 0 | 18896 | Abraham,MH et al. (2001) | 4.3 | 1 | 81 | OCCCl | OCCCl | ["OCCCl"] | valid | 0 | opera_koa | opera_koa/KOA_QR.csv | 81 | 1 | |
100107 | 110-74-7 | CCCOC=O | Formic acid, propyl ester | DTXSID3059391 | DTXCID6033166 | Public_High | CCCOC=O | InChI=1S/C4H8O2/c1-2-3-6-4-5/h4H,2-3H2,1H3 | KFNNIILCVOLYIR-UHFFFAOYSA-N | 0 | 18921 | Abraham,MH et al. (2001) | 2.66 | 1 | 106 | CCCOC=O | CCCOC=O | ["CCCOC=O"] | valid | 0 | opera_koa | opera_koa/KOA_QR.csv | 106 | 1 | |
100108 | 110-82-7 | C1CCCCC1 | Cyclohexane | DTXSID4021923 | DTXCID701923 | DSSTox_Low | C1CCCCC1 | InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2 | XDTMQSROBMDMFD-UHFFFAOYSA-N | 0 | 18922 | Gruber,D et al. (1997) | 2.74 | 1 | 107 | C1CCCCC1 | C1CCCCC1 | ["C1CCCCC1"] | valid | 0 | opera_koa | opera_koa/KOA_QR.csv | 107 | 1 | |
100110 | 110-89-4 | C1CCCCN1 | Piperidine | DTXSID6021165 | DTXCID101165 | DSSTox_Low | C1CCCCN1 | InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2 | NQRYJNQNLNOLGT-UHFFFAOYSA-N | 0 | 18924 | Abraham,MH et al. (2001) | 4.04 | 1 | 109 | C1CCCCN1 | C1CCNCC1 | ["C1CCNCC1"] | valid | 0 | opera_koa | opera_koa/KOA_QR.csv | 109 | 1 | |
100111 | 111-27-3 | CCCCCCO | 1-Hexanol | DTXSID8021931 | DTXCID201931 | DSSTox_Low | CCCCCCO | InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3 | ZSIAUFGUXNUGDI-UHFFFAOYSA-N | 0 | 18925 | Abraham,MH et al. (2001) | 5.18 | 1 | 110 | CCCCCCO | CCCCCCO | ["CCCCCCO"] | valid | 0 | opera_koa | opera_koa/KOA_QR.csv | 110 | 1 | |
100115 | 111-87-5 | CCCCCCCCO | 1-Octanol | DTXSID7021940 | DTXCID101940 | DSSTox_Low | CCCCCCCCO | InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3 | KBPLFHHGFOOTCA-UHFFFAOYSA-N | 0 | 18929 | Abraham,MH et al. (2001) | 6.03 | 1 | 114 | CCCCCCCCO | CCCCCCCCO | ["CCCCCCCCO"] | valid | 0 | opera_koa | opera_koa/KOA_QR.csv | 114 | 1 | |
100120 | 120-82-1 | Clc1cc(Cl)c(Cl)cc1 | 1,2,4-Trichlorobenzene | DTXSID0021965 | DTXCID701965 | DSSTox_High | ClC1=CC(Cl)=C(Cl)C=C1 | InChI=1S/C6H3Cl3/c7-4-1-2-5(8)6(9)3-4/h1-3H | PBKONEOXTCPAFI-UHFFFAOYSA-N | 0 | 18934 | Su,Y et al. (2002) | 4.95 | 1 | 119 | ClC1=CC(Cl)=C(Cl)C=C1 | Clc1ccc(Cl)c(Cl)c1 | ["Clc1ccc(Cl)c(Cl)c1"] | valid | 0 | opera_koa | opera_koa/KOA_QR.csv | 119 | 1 | |
100122 | 120-94-5 | CN1CCCC1 | N-Methylpyrrolidine | DTXSID8042210 | DTXCID6022210 | DSSTox_Low | CN1CCCC1 | InChI=1S/C5H11N/c1-6-4-2-3-5-6/h2-5H2,1H3 | AVFZOVWCLRSYKC-UHFFFAOYSA-N | 0 | 18936 | Abraham,MH et al. (2001) | 3.64 | 1 | 121 | CN1CCCC1 | CN1CCCC1 | ["CN1CCCC1"] | valid | 0 | opera_koa | opera_koa/KOA_QR.csv | 121 | 1 | |
100123 | 122-39-4 | c1ccccc1Nc1ccccc1 | Diphenylamine | DTXSID4021975 | DTXCID001975 | DSSTox_Low | C1=CC=CC=C1NC1C=CC=CC=1 | InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H | DMBHHRLKUKUOEG-UHFFFAOYSA-N | 0 | 18937 | Abraham,MH et al. (2001) | 7.64 | 1 | 122 | C1=CC=CC=C1NC1C=CC=CC=1 | c1ccc(Nc2ccccc2)cc1 | ["c1ccc(Nc2ccccc2)cc1"] | valid | 0 | opera_koa | opera_koa/KOA_QR.csv | 122 | 1 | |
100124 | 123-38-6 | CCC=O | Propanal | DTXSID2021658 | DTXCID001658 | DSSTox_Low | CCC=O | InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3 | NBBJYMSMWIIQGU-UHFFFAOYSA-N | 0 | 18938 | Abraham,MH et al. (2001) | 3.02 | 1 | 123 | CCC=O | CCC=O | ["CCC=O"] | valid | 0 | opera_koa | opera_koa/KOA_QR.csv | 123 | 1 | |
100130 | 123-92-2 | CC(C)CCOC(C)=O | 3-Methylbutyl acetate | DTXSID9025453 | DTXCID005453 | DSSTox_High | CC(C)CCOC(C)=O | InChI=1S/C7H14O2/c1-6(2)4-5-9-7(3)8/h6H,4-5H2,1-3H3 | MLFHJEHSLIIPHL-UHFFFAOYSA-N | 0 | 18944 | Abraham,MH et al. (2001) | 3.94 | 1 | 129 | CC(C)CCOC(C)=O | CC(=O)OCCC(C)C | ["CC(=O)OCCC(C)C"] | valid | 0 | opera_koa | opera_koa/KOA_QR.csv | 129 | 1 | |
100135 | 127-18-4 | ClC(Cl)=C(Cl)Cl | Tetrachloroethylene | DTXSID2021319 | DTXCID601319 | DSSTox_Low | ClC(Cl)=C(Cl)Cl | InChI=1S/C2Cl4/c3-1(4)2(5)6 | CYTYCFOTNPOANT-UHFFFAOYSA-N | 0 | 18949 | Abraham,MH et al. (2001) | 3.48 | 1 | 134 | ClC(Cl)=C(Cl)Cl | ClC(Cl)=C(Cl)Cl | ["ClC(Cl)=C(Cl)Cl"] | valid | 0 | opera_koa | opera_koa/KOA_QR.csv | 134 | 1 | |
100139 | 142-68-7 | C1CCCCO1 | Tetrahydropyran | DTXSID3059719 | DTXCID3034612 | Public_High | C1CCCCO1 | InChI=1S/C5H10O/c1-2-4-6-5-3-1/h1-5H2 | DHXVGJBLRPWPCS-UHFFFAOYSA-N | 0 | 18953 | Abraham,MH et al. (2001) | 3.22 | 1 | 138 | C1CCCCO1 | C1CCOCC1 | ["C1CCOCC1"] | valid | 0 | opera_koa | opera_koa/KOA_QR.csv | 138 | 1 | |
100141 | 142-84-7 | CCCNCCC | Dipropylamine | DTXSID2025185 | DTXCID105185 | DSSTox_Low | CCCNCCC | InChI=1S/C6H15N/c1-3-5-7-6-4-2/h7H,3-6H2,1-2H3 | WEHWNAOGRSTTBQ-UHFFFAOYSA-N | 0 | 18955 | Abraham,MH et al. (2001) | 3.59 | 1 | 140 | CCCNCCC | CCCNCCC | ["CCCNCCC"] | valid | 0 | opera_koa | opera_koa/KOA_QR.csv | 140 | 1 | |
100146 | 309-00-2 | ClC1(Cl)[C@@]2(Cl)[C@@H]3[C@@H]4C[C@@H](C=C4)[C@@H]3[C@]1(Cl)C(Cl)=C2Cl | Aldrin | DTXSID8020040 | DTXCID10819882 | DSSTox_High | ClC1(Cl)C2(Cl)C3C4CC(C=C4)C3C1(Cl)C(Cl)=C2Cl | InChI=1S/C12H8Cl6/c13-8-9(14)11(16)7-5-2-1-4(3-5)6(7)10(8,15)12(11,17)18/h1-2,4-7H,3H2 | QBYJBZPUGVGKQQ-UHFFFAOYSA-N | 0 | 18960 | Shoeib,M & Harner,T (2002) | 8.08 | 1 | 145 | ClC1(Cl)C2(Cl)C3C4CC(C=C4)C3C1(Cl)C(Cl)=C2Cl | ClC1=C(Cl)C2(Cl)C3C4C=CC(C4)C3C1(Cl)C2(Cl)Cl | ["ClC1=C(Cl)C2(Cl)C3C4C=CC(C4)C3C1(Cl)C2(Cl)Cl"] | valid | 0 | opera_koa | opera_koa/KOA_QR.csv | 145 | 1 | |
100161 | 634-66-2 | Clc1ccc(Cl)c(Cl)c1Cl | 1,2,3,4-Tetrachlorobenzene | DTXSID6026088 | DTXCID206088 | DSSTox_Low | ClC1C=CC(Cl)=C(Cl)C=1Cl | InChI=1S/C6H2Cl4/c7-3-1-2-4(8)6(10)5(3)9/h1-2H | GBDZXPJXOMHESU-UHFFFAOYSA-N | 0 | 18974 | Harner,T & Mackay,D (1995) | 5.64 | 1 | 156 | ClC1C=CC(Cl)=C(Cl)C=1Cl | Clc1ccc(Cl)c(Cl)c1Cl | ["Clc1ccc(Cl)c(Cl)c1Cl"] | valid | 0 | opera_koa | opera_koa/KOA_QR.csv | 156 | 1 | |
100169 | 1825-31-6 | Clc1ccc(Cl)c2ccccc12 | Naphthalene, 1,4-dichloro- | DTXSID6061999 | DTXCID7035802 | Public_High | ClC1C=CC(Cl)=C2C=CC=CC=12 | InChI=1S/C10H6Cl2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6H | JDPKCYMVSKDOGS-UHFFFAOYSA-N | 0 | 18982 | Wania,F et al. (2002) | 6.78 | 1 | 164 | ClC1C=CC(Cl)=C2C=CC=CC=12 | Clc1ccc(Cl)c2ccccc12 | ["Clc1ccc(Cl)c2ccccc12"] | valid | 0 | opera_koa | opera_koa/KOA_QR.csv | 164 | 1 | |
100173 | 2051-61-8 | Clc1cc(ccc1)-c1ccccc1 | 3-Chlorobiphenyl | DTXSID1040299 | DTXCID9020299 | DSSTox_Low | ClC1C=C(C=CC=1)C1C=CC=CC=1 | InChI=1S/C12H9Cl/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H | NMWSKOLWZZWHPL-UHFFFAOYSA-N | 0 | 18986 | Harner,T & Bidleman,TF (1996) | 6.82 | 1 | 168 | ClC1C=C(C=CC=1)C1C=CC=CC=1 | Clc1cccc(-c2ccccc2)c1 | ["Clc1cccc(-c2ccccc2)c1"] | valid | 0 | opera_koa | opera_koa/KOA_QR.csv | 168 | 1 | |
100178 | 5103-71-9|5103-74-2 | ClC1(Cl)C2(Cl)[C@@H]3C[C@@H](Cl)[C@@H](Cl)[C@@H]3C1(Cl)C(Cl)=C2Cl | cis-Chlordane|trans-Chlordane | DTXSID6038326|DTXSID4038346 | DTXCID90809620|DTXCID10809622 | DSSTox_High | ClC1(Cl)C2(Cl)C3CC(Cl)C(Cl)C3C1(Cl)C(Cl)=C2Cl | InChI=1S/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2 | BIWJNBZANLAXMG-UHFFFAOYSA-N | 0 | 18991|18993 | Shoeib,M & Harner,T (2002) | 8.895 | 1 | 173 | ClC1(Cl)C2(Cl)C3CC(Cl)C(Cl)C3C1(Cl)C(Cl)=C2Cl | ClC1=C(Cl)C2(Cl)C3C(Cl)C(Cl)CC3C1(Cl)C2(Cl)Cl | ["ClC1=C(Cl)C2(Cl)C3C(Cl)C(Cl)CC3C1(Cl)C2(Cl)Cl"] | valid | 0 | opera_koa | opera_koa/KOA_QR.csv | 173 | 1 | |
100196 | 33284-53-6 | Clc1cc(-c2ccccc2)c(Cl)c(Cl)c1Cl | 2,3,4,5-Tetrachlorobiphenyl | DTXSID5074135 | DTXCID1038664 | Public_High | ClC1=C(C=C(Cl)C(Cl)=C1Cl)C1C=CC=CC=1 | InChI=1S/C12H6Cl4/c13-9-6-8(7-4-2-1-3-5-7)10(14)12(16)11(9)15/h1-6H | HLQDGCWIOSOMDP-UHFFFAOYSA-N | 0 | 19008 | Harner,T & Mackay,D (1995) | 8.74 | 1 | 189 | ClC1=C(C=C(Cl)C(Cl)=C1Cl)C1C=CC=CC=1 | Clc1cc(-c2ccccc2)c(Cl)c(Cl)c1Cl | ["Clc1cc(-c2ccccc2)c(Cl)c(Cl)c1Cl"] | valid | 0 | opera_koa | opera_koa/KOA_QR.csv | 189 | 1 | |
100202 | 35065-27-1 | Clc1cc(Cl)c(Cl)cc1-c1cc(Cl)c(Cl)cc1Cl | 2,2',4,4',5,5'-Hexachlorobiphenyl | DTXSID2032180 | DTXCID0012180 | DSSTox_Low | ClC1=CC(Cl)=C(C=C1Cl)C1=CC(Cl)=C(Cl)C=C1Cl | InChI=1S/C12H4Cl6/c13-7-3-11(17)9(15)1-5(7)6-2-10(16)12(18)4-8(6)14/h1-4H | MVWHGTYKUMDIHL-UHFFFAOYSA-N | 0 | 19012 | Harner,T & Bidleman,TF (1996) | 9.73 | 1 | 193 | ClC1=CC(Cl)=C(C=C1Cl)C1=CC(Cl)=C(Cl)C=C1Cl | Clc1cc(Cl)c(-c2cc(Cl)c(Cl)cc2Cl)cc1Cl | ["Clc1cc(Cl)c(-c2cc(Cl)c(Cl)cc2Cl)cc1Cl"] | valid | 0 | opera_koa | opera_koa/KOA_QR.csv | 193 | 1 | |
100211 | 38379-99-6 | Clc1cc(-c2c(Cl)c(Cl)ccc2Cl)c(Cl)cc1 | 2,2',3,5',6-Pentachlorobiphenyl | DTXSID3038301 | DTXCID1018301 | DSSTox_Low | ClC1C=CC(Cl)=CC=1C1=C(Cl)C(Cl)=CC=C1Cl | InChI=1S/C12H5Cl5/c13-6-1-2-8(14)7(5-6)11-9(15)3-4-10(16)12(11)17/h1-5H | GXNNLIMMEXHBKV-UHFFFAOYSA-N | 0 | 19021 | Harner,T & Bidleman,TF (1996) | 8.79 | 1 | 202 | ClC1C=CC(Cl)=CC=1C1=C(Cl)C(Cl)=CC=C1Cl | Clc1ccc(Cl)c(-c2c(Cl)ccc(Cl)c2Cl)c1 | ["Clc1ccc(Cl)c(-c2c(Cl)ccc(Cl)c2Cl)c1"] | valid | 0 | opera_koa | opera_koa/KOA_QR.csv | 202 | 1 | |
100219 | 39227-61-7 | Clc1cc2Oc3c(Oc2cc1)c(Cl)c(Cl)c(Cl)c3Cl | 1,2,3,4,7-Pentachlorodibenzo-p-dioxin | DTXSID6074041 | DTXCID8039613 | Public_High | ClC1C=C2OC3=C(OC2=CC=1)C(Cl)=C(Cl)C(Cl)=C3Cl | InChI=1S/C12H3Cl5O2/c13-4-1-2-5-6(3-4)19-12-10(17)8(15)7(14)9(16)11(12)18-5/h1-3H | WRNGAZFESPEMCN-UHFFFAOYSA-N | 0 | 19027 | Harner,T et al. (2000) | 10.67 | 1 | 208 | ClC1C=C2OC3=C(OC2=CC=1)C(Cl)=C(Cl)C(Cl)=C3Cl | Clc1ccc2c(c1)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1O2 | ["Clc1ccc2c(c1)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1O2"] | valid | 0 | opera_koa | opera_koa/KOA_QR.csv | 208 | 1 | |
100221 | 40321-76-4 | Clc1c(Cl)c2Oc3cc(Cl)c(Cl)cc3Oc2cc1Cl | 1,2,3,7,8-Pentachlorodibenzo-p-dioxin | DTXSID7052078 | DTXCID2030645 | DSSTox_Low | ClC1C=C2OC3C=C(Cl)C(Cl)=C(Cl)C=3OC2=CC=1Cl | InChI=1S/C12H3Cl5O2/c13-4-1-7-8(2-5(4)14)19-12-9(18-7)3-6(15)10(16)11(12)17/h1-3H | FSPZPQQWDODWAU-UHFFFAOYSA-N | 0 | 19029 | Harner,T et al. (2000) | 10.57 | 1 | 209 | ClC1C=C2OC3C=C(Cl)C(Cl)=C(Cl)C=3OC2=CC=1Cl | Clc1cc2c(cc1Cl)Oc1c(cc(Cl)c(Cl)c1Cl)O2 | ["Clc1cc2c(cc1Cl)Oc1c(cc(Cl)c(Cl)c1Cl)O2"] | valid | 0 | opera_koa | opera_koa/KOA_QR.csv | 209 | 1 | |
100249 | 70648-26-9 | Clc1cc2c3c(oc2cc1Cl)c(Cl)c(Cl)c(Cl)c3Cl | 1,2,3,4,7,8-Hexachlorodibenzofuran | DTXSID6029915 | DTXCID009915 | DSSTox_Low | ClC1=CC2C3=C(OC=2C=C1Cl)C(Cl)=C(Cl)C(Cl)=C3Cl | InChI=1S/C12H2Cl6O/c13-4-1-3-6(2-5(4)14)19-12-7(3)8(15)9(16)10(17)11(12)18/h1-2H | LVYBAQIVPKCOEE-UHFFFAOYSA-N | 0 | 19054 | Chen,JW et al. (2001) | 10.77 | 1 | 234 | ClC1=CC2C3=C(OC=2C=C1Cl)C(Cl)=C(Cl)C(Cl)=C3Cl | Clc1cc2oc3c(Cl)c(Cl)c(Cl)c(Cl)c3c2cc1Cl | ["Clc1cc2oc3c(Cl)c(Cl)c(Cl)c(Cl)c3c2cc1Cl"] | valid | 0 | opera_koa | opera_koa/KOA_QR.csv | 234 | 1 | |
100252 | 74472-47-2 | Clc1cc(Cl)c(cc1)-c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl | 2,2',3,4,4',5,6-Heptachlorobiphenyl | DTXSID8074235 | DTXCID8047686 | Public_High | ClC1=CC(Cl)=C(C=C1)C1C(Cl)=C(Cl)C(Cl)=C(Cl)C=1Cl | InChI=1S/C12H3Cl7/c13-4-1-2-5(6(14)3-4)7-8(15)10(17)12(19)11(18)9(7)16/h1-3H | DJEUXBQAKBLKPO-UHFFFAOYSA-N | 0 | 19057 | Harner,T & Bidleman,TF (1996) | 10.51 | 1 | 237 | ClC1=CC(Cl)=C(C=C1)C1C(Cl)=C(Cl)C(Cl)=C(Cl)C=1Cl | Clc1ccc(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c(Cl)c1 | ["Clc1ccc(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c(Cl)c1"] | valid | 0 | opera_koa | opera_koa/KOA_QR.csv | 237 | 1 | |
100255 | 92341-07-6 | Clc1ccc2oc3c(c2c1Cl)c(Cl)c(Cl)c(Cl)c3Cl | Dibenzofuran, 1,2,3,4,8,9-hexachloro- | DTXSID1075276 | DTXCID2048793 | Public_High | ClC1C=CC2OC3=C(C=2C=1Cl)C(Cl)=C(Cl)C(Cl)=C3Cl | InChI=1S/C12H2Cl6O/c13-3-1-2-4-5(7(3)14)6-8(15)9(16)10(17)11(18)12(6)19-4/h1-2H | VSDUQUBUJRNREH-UHFFFAOYSA-N | 0 | 19060 | Chen,JW et al. (2001) | 10.95 | 1 | 240 | ClC1C=CC2OC3=C(C=2C=1Cl)C(Cl)=C(Cl)C(Cl)=C3Cl | Clc1ccc2oc3c(Cl)c(Cl)c(Cl)c(Cl)c3c2c1Cl | ["Clc1ccc2oc3c(Cl)c(Cl)c(Cl)c(Cl)c3c2c1Cl"] | valid | 0 | opera_koa | opera_koa/KOA_QR.csv | 240 | 1 | |
100274 | 55720-39-3 | Clc1cccc2cc(Cl)c(Cl)cc12 | Naphthalene, 1,6,7-trichloro- | DTXSID20204265 | DTXCID20126756 | Public_Medium | ClC1C=C2C(=CC=1Cl)C=CC=C2Cl | InChI=1S/C10H5Cl3/c11-8-3-1-2-6-4-9(12)10(13)5-7(6)8/h1-5H | FUEZTEBYLIMNHN-UHFFFAOYSA-N | 0 | 19069 | Su,Y et al. (2002) | 7.5 | 1 | 249 | ClC1C=C2C(=CC=1Cl)C=CC=C2Cl | Clc1cc2cccc(Cl)c2cc1Cl | ["Clc1cc2cccc(Cl)c2cc1Cl"] | valid | 0 | opera_koa | opera_koa/KOA_QR.csv | 249 | 1 | |
100275 | 51570-43-5 | Clc1cc2c(cccc2Cl)c(Cl)c1 | DTXSID20872600 | DTXCID60820241 | ClC1=CC(Cl)=CC2=C1C=CC=C2Cl | InChI=1S/C10H5Cl3/c11-6-4-8-7(10(13)5-6)2-1-3-9(8)12/h1-5H | DZHZYPCCEISGSQ-UHFFFAOYSA-N | 0 | 19070 | Harner,T & Bidleman,TF (1998) | 7.32 | 1 | 250 | ClC1=CC(Cl)=CC2=C1C=CC=C2Cl | Clc1cc(Cl)c2cccc(Cl)c2c1 | ["Clc1cc(Cl)c2cccc(Cl)c2c1"] | valid | 0 | opera_koa | opera_koa/KOA_QR.csv | 250 | 1 | |||
100277 | 2437-55-0 | Clc1ccc(Cl)c2cccc(Cl)c12 | Naphthalene, 1,4,5-trichloro- | DTXSID10179115 | DTXCID40101606 | Public_Medium | ClC1C=CC(Cl)=C2C=1C=CC=C2Cl | InChI=1S/C10H5Cl3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-5H | VQSNXLCFFHGXTI-UHFFFAOYSA-N | 0 | 19072 | Harner,T & Bidleman,TF (1998) | 7.56 | 1 | 252 | ClC1C=CC(Cl)=C2C=1C=CC=C2Cl | Clc1ccc(Cl)c2c(Cl)cccc12 | ["Clc1ccc(Cl)c2c(Cl)cccc12"] | valid | 0 | opera_koa | opera_koa/KOA_QR.csv | 252 | 1 | |
100285 | 67922-22-9 | Clc1ccc2c(ccc(Cl)c2Cl)c1Cl | Naphthalene, 1,2,5,6-tetrachloro- | DTXSID30218136 | DTXCID50140627 | Public_Medium | ClC1C=CC2=C(C=CC(Cl)=C2Cl)C=1Cl | InChI=1S/C10H4Cl4/c11-7-3-1-5-6(10(7)14)2-4-8(12)9(5)13/h1-4H | ZPUUGNBIWHBXBM-UHFFFAOYSA-N | 0 | 19080 | Su,Y et al. (2002) | 8.28 | 1 | 260 | ClC1C=CC2=C(C=CC(Cl)=C2Cl)C=1Cl | Clc1ccc2c(Cl)c(Cl)ccc2c1Cl | ["Clc1ccc2c(Cl)c(Cl)ccc2c1Cl"] | valid | 0 | opera_koa | opera_koa/KOA_QR.csv | 260 | 1 | |
100291 | 171977-44-9 | Brc1cc(Br)c(cc1)Oc1ccccc1 | PUBCHEM_14942774 | DTXSID70565813 | DTXCID90516589 | Public_Low | BrC1C=C(Br)C=CC=1OC1C=CC=CC=1 | InChI=1S/C12H8Br2O/c13-9-6-7-12(11(14)8-9)15-10-4-2-1-3-5-10/h1-8H | JMCIHKKTRDLVCO-UHFFFAOYSA-N | 0 | 19086 | Wania,F et al. (2002) | 8.37 | 1 | 266 | BrC1C=C(Br)C=CC=1OC1C=CC=CC=1 | Brc1ccc(Oc2ccccc2)c(Br)c1 | ["Brc1ccc(Oc2ccccc2)c(Br)c1"] | valid | 0 | opera_koa | opera_koa/KOA_QR.csv | 266 | 1 | |
100293 | 51930-04-2 | Brc1cccc(Br)c1Oc1ccccc1 | Benzene, 1,3-dibromo-2-phenoxy- | DTXSID00477016 | DTXCID70427826 | Public_Low | BrC1C=CC=C(Br)C=1OC1C=CC=CC=1 | InChI=1S/C12H8Br2O/c13-10-7-4-8-11(14)12(10)15-9-5-2-1-3-6-9/h1-8H | MUVDKHMQIZJFTC-UHFFFAOYSA-N | 0 | 19088 | Wania,F et al. (2002) | 8.12 | 1 | 268 | BrC1C=CC=C(Br)C=1OC1C=CC=CC=1 | Brc1cccc(Br)c1Oc1ccccc1 | ["Brc1cccc(Br)c1Oc1ccccc1"] | valid | 0 | opera_koa | opera_koa/KOA_QR.csv | 268 | 1 | |
100005 | 60-57-1|72-20-8 | ClC1(Cl)[C@@]2(Cl)[C@@H]3[C@@H]4C[C@@H]([C@H]5O[C@H]54)[C@@H]3[C@]1(Cl)C(Cl)=C2Cl | Dieldrin|Endrin | DTXSID9020453|DTXSID6020561 | DTXCID30196607|DTXCID90196608 | DSSTox_High | ClC1(Cl)C2(Cl)C3C4CC(C5OC54)C3C1(Cl)C(Cl)=C2Cl | InChI=1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2 | DFBKLUNHFCTMDC-UHFFFAOYSA-N | 0 | 18819|18837 | Shoeib,M & Harner,T (2002) | 8.515 | 1 | 5 | ClC1(Cl)C2(Cl)C3C4CC(C5OC54)C3C1(Cl)C(Cl)=C2Cl | ClC1=C(Cl)C2(Cl)C3C4CC(C5OC45)C3C1(Cl)C2(Cl)Cl | ["ClC1=C(Cl)C2(Cl)C3C4CC(C5OC45)C3C1(Cl)C2(Cl)Cl"] | valid | 0 | opera_koa | opera_koa/KOA_QR.csv | 5 | 1 | |
100007 | 64-17-5 | CCO | Ethanol | DTXSID9020584 | DTXCID30584 | DSSTox_High | CCO | InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3 | LFQSCWFLJHTTHZ-UHFFFAOYSA-N | 0 | 18821 | Gruber,D et al. (1997) | 3.25 | 1 | 7 | CCO | CCO | ["CCO"] | valid | 0 | opera_koa | opera_koa/KOA_QR.csv | 7 | 1 | |
100009 | 66-25-1 | CCCCCC=O | Hexanal | DTXSID2021604 | DTXCID901604 | DSSTox_Low | CCCCCC=O | InChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3 | JARKCYVAAOWBJS-UHFFFAOYSA-N | 0 | 18823 | Abraham,MH et al. (2001) | 4.41 | 1 | 9 | CCCCCC=O | CCCCCC=O | ["CCCCCC=O"] | valid | 0 | opera_koa | opera_koa/KOA_QR.csv | 9 | 1 | |
100014 | 67-68-5 | CS(C)=O | Dimethyl sulfoxide | DTXSID2021735 | DTXCID401735 | DSSTox_Low | CS(C)=O | InChI=1S/C2H6OS/c1-4(2)3/h1-2H3 | IAZDPXIOMUYVGZ-UHFFFAOYSA-N | 0 | 18828 | Abraham,MH et al. (2001) | 4.96 | 1 | 14 | CS(C)=O | CS(C)=O | ["CS(C)=O"] | valid | 0 | opera_koa | opera_koa/KOA_QR.csv | 14 | 1 | |
100017 | 69-72-7 | Oc1ccccc1C(O)=O | Salicylic acid | DTXSID7026368 | DTXCID206368 | DSSTox_Low | OC1C=CC=CC=1C(O)=O | InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) | YGSDEFSMJLZEOE-UHFFFAOYSA-N | 0 | 18831 | Abraham,MH et al. (2001) | 7.44 | 1 | 17 | OC1C=CC=CC=1C(O)=O | O=C(O)c1ccccc1O | ["O=C(O)c1ccccc1O"] | valid | 0 | opera_koa | opera_koa/KOA_QR.csv | 17 | 1 | |
100021 | 71-43-2 | c1ccccc1 | Benzene | DTXSID3039242 | DTXCID20135 | DSSTox_Low | C1C=CC=CC=1 | InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H | UHOVQNZJYSORNB-UHFFFAOYSA-N | 0 | 18835 | Gruber,D et al. (1997) | 2.78 | 1 | 21 | C1C=CC=CC=1 | c1ccccc1 | ["c1ccccc1"] | valid | 0 | opera_koa | opera_koa/KOA_QR.csv | 21 | 1 | |
100024 | 72-54-8 | ClC(Cl)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1 | p,p'-DDD | DTXSID4020373 | DTXCID60373 | DSSTox_Low | ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1 | InChI=1S/C14H10Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8,13-14H | AHJKRLASYNVKDZ-UHFFFAOYSA-N | 0 | 18838 | Shoeib,M & Harner,T (2002) | 10.1 | 1 | 23 | ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1 | Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)Cl)cc1 | ["Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)Cl)cc1"] | valid | 0 | opera_koa | opera_koa/KOA_QR.csv | 23 | 1 | |
100034 | 74-98-6 | CCC | Propane | DTXSID5026386 | DTXCID006386 | DSSTox_Low | CCC | InChI=1S/C3H8/c1-3-2/h3H2,1-2H3 | ATUOYWHBWRKTHZ-UHFFFAOYSA-N | 0 | 18848 | Abraham,MH et al. (2001) | 0.97 | 1 | 33 | CCC | CCC | ["CCC"] | valid | 0 | opera_koa | opera_koa/KOA_QR.csv | 33 | 1 | |
100039 | 75-34-3 | CC(Cl)Cl | 1,1-Dichloroethane | DTXSID1020437 | DTXCID10437 | DSSTox_Low | CC(Cl)Cl | InChI=1S/C2H4Cl2/c1-2(3)4/h2H,1H3 | SCYULBFZEHDVBN-UHFFFAOYSA-N | 0 | 18853 | Abraham,MH et al. (2001) | 2.41 | 1 | 38 | CC(Cl)Cl | CC(Cl)Cl | ["CC(Cl)Cl"] | valid | 0 | opera_koa | opera_koa/KOA_QR.csv | 38 | 1 | |
100048 | 78-92-2 | CCC(C)O | 2-Butanol | DTXSID9021762 | DTXCID101762 | DSSTox_Low | CCC(C)O | InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3 | BTANRVKWQNVYAZ-UHFFFAOYSA-N | 0 | 18862 | Gruber,D et al. (1997) | 3.85 | 1 | 47 | CCC(C)O | CCC(C)O | ["CCC(C)O"] | valid | 0 | opera_koa | opera_koa/KOA_QR.csv | 47 | 1 | |
100054 | 83-32-9 | C1Cc2cccc3cccc1c23 | Acenaphthene | DTXSID3021774 | DTXCID201774 | DSSTox_Low | C1CC2=CC=CC3=CC=CC1=C23 | InChI=1S/C12H10/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-6H,7-8H2 | CWRYPZZKDGJXCA-UHFFFAOYSA-N | 0 | 18868 | Abraham,MH et al. (2001) | 6.31 | 1 | 53 | C1CC2=CC=CC3=CC=CC1=C23 | c1cc2c3c(cccc3c1)CC2 | ["c1cc2c3c(cccc3c1)CC2"] | valid | 0 | opera_koa | opera_koa/KOA_QR.csv | 53 | 1 | |
100056 | 86-73-7 | C1c2ccccc2-c2ccccc21 | Fluorene | DTXSID8024105 | DTXCID604105 | DSSTox_Low | C1C2C=CC=CC=2C2C=CC=CC=21 | InChI=1S/C13H10/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12/h1-8H,9H2 | NIHNNTQXNPWCJQ-UHFFFAOYSA-N | 0 | 18870 | Harner,T & Bidleman,TF (1998) | 6.79 | 1 | 55 | C1C2C=CC=CC=2C2C=CC=CC=21 | c1ccc2c(c1)Cc1ccccc1-2 | ["c1ccc2c(c1)Cc1ccccc1-2"] | valid | 0 | opera_koa | opera_koa/KOA_QR.csv | 55 | 1 | |
100071 | 100-47-0 | N#Cc1ccccc1 | Benzonitrile | DTXSID7021491 | DTXCID001491 | DSSTox_Low | N#CC1C=CC=CC=1 | InChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H | JFDZBHWFFUWGJE-UHFFFAOYSA-N | 0 | 18885 | Abraham,MH et al. (2001) | 4.46 | 1 | 70 | N#CC1C=CC=CC=1 | N#Cc1ccccc1 | ["N#Cc1ccccc1"] | valid | 0 | opera_koa | opera_koa/KOA_QR.csv | 70 | 1 | |
100074 | 103-65-1 | CCCc1ccccc1 | Propylbenzene | DTXSID3042219 | DTXCID1022219 | DSSTox_Low | CCCC1C=CC=CC=1 | InChI=1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3 | ODLMAHJVESYWTB-UHFFFAOYSA-N | 0 | 18888 | Abraham,MH et al. (2001) | 4.09 | 1 | 73 | CCCC1C=CC=CC=1 | CCCc1ccccc1 | ["CCCc1ccccc1"] | valid | 0 | opera_koa | opera_koa/KOA_QR.csv | 73 | 1 | |
100088 | 108-21-4 | CC(C)OC(C)=O | Isopropyl acetate | DTXSID2025478 | DTXCID605478 | DSSTox_Low | CC(C)OC(C)=O | InChI=1S/C5H10O2/c1-4(2)7-5(3)6/h4H,1-3H3 | JMMWKPVZQRWMSS-UHFFFAOYSA-N | 0 | 18902 | Abraham,MH et al. (2001) | 2.93 | 1 | 87 | CC(C)OC(C)=O | CC(=O)OC(C)C | ["CC(=O)OC(C)C"] | valid | 0 | opera_koa | opera_koa/KOA_QR.csv | 87 | 1 | |
100090 | 108-70-3 | Clc1cc(Cl)cc(Cl)c1 | 1,3,5-Trichlorobenzene | DTXSID8026195 | DTXCID506195 | DSSTox_High | ClC1C=C(Cl)C=C(Cl)C=1 | InChI=1S/C6H3Cl3/c7-4-1-5(8)3-6(9)2-4/h1-3H | XKEFYDZQGKAQCN-UHFFFAOYSA-N | 0 | 18904 | Abraham,MH et al. (2001) | 4.85 | 1 | 89 | ClC1C=C(Cl)C=C(Cl)C=1 | Clc1cc(Cl)cc(Cl)c1 | ["Clc1cc(Cl)cc(Cl)c1"] | valid | 0 | opera_koa | opera_koa/KOA_QR.csv | 89 | 1 | |
100096 | 109-66-0 | CCCCC | Pentane | DTXSID2025846 | DTXCID705846 | DSSTox_Low | CCCCC | InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3 | OFBQJSOFQDEBGM-UHFFFAOYSA-N | 0 | 18910 | Gruber,D et al. (1997) | 1.96 | 1 | 95 | CCCCC | CCCCC | ["CCCCC"] | valid | 0 | opera_koa | opera_koa/KOA_QR.csv | 95 | 1 | |
100104 | 110-43-0 | CCCCCC(C)=O | 2-Heptanone | DTXSID5021916 | DTXCID601916 | DSSTox_Low | CCCCCC(C)=O | InChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3 | CATSNJVOTSVZJV-UHFFFAOYSA-N | 0 | 18918 | Abraham,MH et al. (2001) | 4.15 | 1 | 103 | CCCCCC(C)=O | CCCCCC(C)=O | ["CCCCCC(C)=O"] | valid | 0 | opera_koa | opera_koa/KOA_QR.csv | 103 | 1 | |
100118 | 118-74-1 | Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl | Hexachlorobenzene | DTXSID2020682 | DTXCID80682 | DSSTox_Low | ClC1C(Cl)=C(Cl)C(Cl)=C(Cl)C=1Cl | InChI=1S/C6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9 | CKAPSXZOOQJIBF-UHFFFAOYSA-N | 0 | 18932 | Shoeib,M & Harner,T (2002) | 7.38 | 1 | 117 | ClC1C(Cl)=C(Cl)C(Cl)=C(Cl)C=1Cl | Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl | ["Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl"] | valid | 0 | opera_koa | opera_koa/KOA_QR.csv | 117 | 1 | |
100132 | 124-13-0 | CCCCCCCC=O | Octanal | DTXSID3021643 | DTXCID701643 | DSSTox_Low | CCCCCCCC=O | InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3 | NUJGJRNETVAIRJ-UHFFFAOYSA-N | 0 | 18946 | Abraham,MH et al. (2001) | 5.36 | 1 | 131 | CCCCCCCC=O | CCCCCCCC=O | ["CCCCCCCC=O"] | valid | 0 | opera_koa | opera_koa/KOA_QR.csv | 131 | 1 | |
100137 | 129-00-0 | c1cc2cccc3ccc4cccc1c4c32 | Pyrene | DTXSID3024289 | DTXCID804289 | DSSTox_Low | C1=CC2C=CC=C3C=CC4=CC=CC1=C4C=23 | InChI=1S/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H | BBEAQIROQSPTKN-UHFFFAOYSA-N | 0 | 18951 | Harner,T & Bidleman,TF (1998) | 8.8 | 1 | 136 | C1=CC2C=CC=C3C=CC4=CC=CC1=C4C=23 | c1cc2ccc3cccc4ccc(c1)c2c34 | ["c1cc2ccc3cccc4ccc(c1)c2c34"] | valid | 0 | opera_koa | opera_koa/KOA_QR.csv | 136 | 1 | |
100152 | 563-80-4 | CC(C)C(C)=O | 3-Methyl-2-butanone | DTXSID0022062 | DTXCID802062 | DSSTox_Low | CC(C)C(C)=O | InChI=1S/C5H10O/c1-4(2)5(3)6/h4H,1-3H3 | SYBYTAAJFKOIEJ-UHFFFAOYSA-N | 0 | 18966 | Abraham,MH et al. (2001) | 3.04 | 1 | 148 | CC(C)C(C)=O | CC(=O)C(C)C | ["CC(=O)C(C)C"] | valid | 0 | opera_koa | opera_koa/KOA_QR.csv | 148 | 1 | |
100158 | 628-63-7 | CCCCCOC(C)=O | Pentyl acetate | DTXSID1027263 | DTXCID107263 | DSSTox_Low | CCCCCOC(C)=O | InChI=1S/C7H14O2/c1-3-4-5-6-9-7(2)8/h3-6H2,1-2H3 | PGMYKACGEOXYJE-UHFFFAOYSA-N | 0 | 18971 | Abraham,MH et al. (2001) | 4.12 | 1 | 153 | CCCCCOC(C)=O | CCCCCOC(C)=O | ["CCCCCOC(C)=O"] | valid | 0 | opera_koa | opera_koa/KOA_QR.csv | 153 | 1 | |
100162 | 634-90-2 | Clc1cc(Cl)c(Cl)c(Cl)c1 | 1,2,3,5-Tetrachlorobenzene | DTXSID1026089 | DTXCID606089 | DSSTox_Low | ClC1C=C(Cl)C=C(Cl)C=1Cl | InChI=1S/C6H2Cl4/c7-3-1-4(8)6(10)5(9)2-3/h1-2H | QZYNWJQFTJXIRN-UHFFFAOYSA-N | 0 | 18975 | Abraham,MH et al. (2001) | 5.55 | 1 | 157 | ClC1C=C(Cl)C=C(Cl)C=1Cl | Clc1cc(Cl)c(Cl)c(Cl)c1 | ["Clc1cc(Cl)c(Cl)c(Cl)c1"] | valid | 0 | opera_koa | opera_koa/KOA_QR.csv | 157 | 1 | |
100163 | 693-65-2 | CCCCCOCCCCC | Pentyl ether | DTXSID4022105 | DTXCID402105 | DSSTox_Low | CCCCCOCCCCC | InChI=1S/C10H22O/c1-3-5-7-9-11-10-8-6-4-2/h3-10H2,1-2H3 | AOPDRZXCEAKHHW-UHFFFAOYSA-N | 0 | 18976 | Abraham,MH et al. (2001) | 4.8 | 1 | 158 | CCCCCOCCCCC | CCCCCOCCCCC | ["CCCCCOCCCCC"] | valid | 0 | opera_koa | opera_koa/KOA_QR.csv | 158 | 1 | |
100166 | 1634-04-4 | COC(C)(C)C | Methyl tert-butyl ether | DTXSID3020833 | DTXCID30833 | DSSTox_Low | COC(C)(C)C | InChI=1S/C5H12O/c1-5(2,3)6-4/h1-4H3 | BZLVMXJERCGZMT-UHFFFAOYSA-N | 0 | 18979 | Abraham,MH et al. (2001) | 2.58 | 1 | 161 | COC(C)(C)C | COC(C)(C)C | ["COC(C)(C)C"] | valid | 0 | opera_koa | opera_koa/KOA_QR.csv | 161 | 1 | |
100167 | 1746-01-6 | Clc1cc2Oc3cc(Cl)c(Cl)cc3Oc2cc1Cl | 2,3,7,8-Tetrachlorodibenzo-p-dioxin | DTXSID2021315 | DTXCID001315 | DSSTox_Low | ClC1=CC2OC3C=C(Cl)C(Cl)=CC=3OC=2C=C1Cl | InChI=1S/C12H4Cl4O2/c13-5-1-9-10(2-6(5)14)18-12-4-8(16)7(15)3-11(12)17-9/h1-4H | HGUFODBRKLSHSI-UHFFFAOYSA-N | 0 | 18980 | Harner,T et al. (2000) | 10.05 | 1 | 162 | ClC1=CC2OC3C=C(Cl)C(Cl)=CC=3OC=2C=C1Cl | Clc1cc2c(cc1Cl)Oc1cc(Cl)c(Cl)cc1O2 | ["Clc1cc2c(cc1Cl)Oc1cc(Cl)c(Cl)cc1O2"] | valid | 0 | opera_koa | opera_koa/KOA_QR.csv | 162 | 1 | |
100170 | 2050-47-7 | Brc1ccc(cc1)Oc1ccc(Br)cc1 | 4,4'-Dibromodiphenyl ether | DTXSID9024015 | DTXCID704015 | DSSTox_Low | BrC1C=CC(=CC=1)OC1C=CC(Br)=CC=1 | InChI=1S/C12H8Br2O/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H | YAWIAFUBXXPJMQ-UHFFFAOYSA-N | 0 | 18983 | Wania,F et al. (2002) | 8.64 | 1 | 165 | BrC1C=CC(=CC=1)OC1C=CC(Br)=CC=1 | Brc1ccc(Oc2ccc(Br)cc2)cc1 | ["Brc1ccc(Oc2ccc(Br)cc2)cc1"] | valid | 0 | opera_koa | opera_koa/KOA_QR.csv | 165 | 1 | |
100177 | 3268-87-9 | Clc1c2Oc3c(Oc2c(Cl)c(Cl)c1Cl)c(Cl)c(Cl)c(Cl)c3Cl | Octachlorodibenzo-p-dioxin | DTXSID4025799 | DTXCID205799 | DSSTox_Low | ClC1C2OC3C(OC=2C(Cl)=C(Cl)C=1Cl)=C(Cl)C(Cl)=C(Cl)C=3Cl | InChI=1S/C12Cl8O2/c13-1-2(14)6(18)10-9(5(1)17)21-11-7(19)3(15)4(16)8(20)12(11)22-10 | FOIBFBMSLDGNHL-UHFFFAOYSA-N | 0 | 18990 | Chen,JW et al. (2001) | 12.05 | 1 | 172 | ClC1C2OC3C(OC=2C(Cl)=C(Cl)C=1Cl)=C(Cl)C(Cl)=C(Cl)C=3Cl | Clc1c(Cl)c(Cl)c2c(c1Cl)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1O2 | ["Clc1c(Cl)c(Cl)c2c(c1Cl)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1O2"] | valid | 0 | opera_koa | opera_koa/KOA_QR.csv | 172 | 1 | |
100183 | 13029-08-8 | Clc1ccccc1-c1ccccc1Cl | 2,2'-Dichlorobiphenyl | DTXSID4044533 | DTXCID2024533 | DSSTox_Low | ClC1C=CC=CC=1C1C=CC=CC=1Cl | InChI=1S/C12H8Cl2/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8H | JAYCNKDKIKZTAF-UHFFFAOYSA-N | 0 | 18995 | Komp,P & McLachlan,MS (1997) | 7.18 | 1 | 176 | ClC1C=CC=CC=1C1C=CC=CC=1Cl | Clc1ccccc1-c1ccccc1Cl | ["Clc1ccccc1-c1ccccc1Cl"] | valid | 0 | opera_koa | opera_koa/KOA_QR.csv | 176 | 1 | |
100185 | 16606-02-3 | Clc1ccc(Cl)cc1-c1ccc(Cl)cc1 | 2,4',5-Trichlorobiphenyl | DTXSID9073410 | DTXCID9035333 | Public_High | ClC1=CC(C2C=CC(Cl)=CC=2)=C(Cl)C=C1 | InChI=1S/C12H7Cl3/c13-9-3-1-8(2-4-9)11-7-10(14)5-6-12(11)15/h1-7H | VAHKBZSAUKPEOV-UHFFFAOYSA-N | 0 | 18997 | Komp,P & McLachlan,MS (1997) | 7.92 | 1 | 178 | ClC1=CC(C2C=CC(Cl)=CC=2)=C(Cl)C=C1 | Clc1ccc(-c2cc(Cl)ccc2Cl)cc1 | ["Clc1ccc(-c2cc(Cl)ccc2Cl)cc1"] | valid | 0 | opera_koa | opera_koa/KOA_QR.csv | 178 | 1 | |
100187 | 20020-02-4 | Clc1c2ccccc2c(Cl)c(Cl)c1Cl | 1,2,3,4-Tetrachloronaphthalene | DTXSID5026095 | DTXCID306095 | DSSTox_Low | ClC1=C2C=CC=CC2=C(Cl)C(Cl)=C1Cl | InChI=1S/C10H4Cl4/c11-7-5-3-1-2-4-6(5)8(12)10(14)9(7)13/h1-4H | NAQWICRLNQSPPW-UHFFFAOYSA-N | 0 | 18999 | Wania,F et al. (2002) | 8.3 | 1 | 180 | ClC1=C2C=CC=CC2=C(Cl)C(Cl)=C1Cl | Clc1c(Cl)c(Cl)c2ccccc2c1Cl | ["Clc1c(Cl)c(Cl)c2ccccc2c1Cl"] | valid | 0 | opera_koa | opera_koa/KOA_QR.csv | 180 | 1 | |
100189 | 29446-15-9 | Clc1cc2Oc3ccccc3Oc2cc1Cl | 2,3-Dichlorodibenzo-4-dioxin | DTXSID50183650 | DTXCID90106141 | Public_Medium | ClC1C=C2OC3=CC=CC=C3OC2=CC=1Cl | InChI=1S/C12H6Cl2O2/c13-7-5-11-12(6-8(7)14)16-10-4-2-1-3-9(10)15-11/h1-6H | YCIYTXRUZSDMRZ-UHFFFAOYSA-N | 0 | 19001 | Chen,JW et al. (2001) | 8.5 | 1 | 182 | ClC1C=C2OC3=CC=CC=C3OC2=CC=1Cl | Clc1cc2c(cc1Cl)Oc1ccccc1O2 | ["Clc1cc2c(cc1Cl)Oc1ccccc1O2"] | valid | 0 | opera_koa | opera_koa/KOA_QR.csv | 182 | 1 | |
100203 | 35065-28-2 | Clc1ccc(-c2cc(Cl)c(Cl)cc2Cl)c(Cl)c1Cl | 2,2',3,4,4',5'-Hexachlorobiphenyl | DTXSID8038300 | DTXCID6018300 | DSSTox_Low | ClC1C=CC(C2C=C(Cl)C(Cl)=CC=2Cl)=C(Cl)C=1Cl | InChI=1S/C12H4Cl6/c13-7-2-1-5(11(17)12(7)18)6-3-9(15)10(16)4-8(6)14/h1-4H | RPUMZMSNLZHIGZ-UHFFFAOYSA-N | 0 | 19013 | Harner,T & Bidleman,TF (1996) | 9.8 | 1 | 194 | ClC1C=CC(C2C=C(Cl)C(Cl)=CC=2Cl)=C(Cl)C=1Cl | Clc1cc(Cl)c(-c2ccc(Cl)c(Cl)c2Cl)cc1Cl | ["Clc1cc(Cl)c(-c2ccc(Cl)c(Cl)c2Cl)cc1Cl"] | valid | 0 | opera_koa | opera_koa/KOA_QR.csv | 194 | 1 | |
100210 | 37680-73-2 | Clc1cc(-c2cc(Cl)c(Cl)cc2Cl)c(Cl)cc1 | 2,2,4,5,5'-Pentochlorobiphenyl | DTXSID8038304 | DTXCID6018304 | DSSTox_Low | ClC1=CC(C2C=C(Cl)C(Cl)=CC=2Cl)=C(Cl)C=C1 | InChI=1S/C12H5Cl5/c13-6-1-2-9(14)7(3-6)8-4-11(16)12(17)5-10(8)15/h1-5H | LAHWLEDBADHJGA-UHFFFAOYSA-N | 0 | 19020 | Harner,T & Bidleman,TF (1996) | 9.06 | 1 | 201 | ClC1=CC(C2C=C(Cl)C(Cl)=CC=2Cl)=C(Cl)C=C1 | Clc1ccc(Cl)c(-c2cc(Cl)c(Cl)cc2Cl)c1 | ["Clc1ccc(Cl)c(-c2cc(Cl)c(Cl)cc2Cl)c1"] | valid | 0 | opera_koa | opera_koa/KOA_QR.csv | 201 | 1 | |
100213 | 38380-04-0 | Clc1ccc(Cl)c(-c2cc(Cl)c(Cl)cc2Cl)c1Cl | 2,2',3,4',5',6-Hexachlorobiphenyl | DTXSID1073498 | DTXCID0039485 | Public_High | ClC1C=C(Cl)C(Cl)=CC=1C1=C(Cl)C(Cl)=CC=C1Cl | InChI=1S/C12H4Cl6/c13-6-1-2-7(14)12(18)11(6)5-3-9(16)10(17)4-8(5)15/h1-4H | LKHLFUVHHXCNJH-UHFFFAOYSA-N | 0 | 19023 | Komp,P & McLachlan,MS (1997) | 9.27 | 1 | 204 | ClC1C=C(Cl)C(Cl)=CC=1C1=C(Cl)C(Cl)=CC=C1Cl | Clc1cc(Cl)c(-c2c(Cl)ccc(Cl)c2Cl)cc1Cl | ["Clc1cc(Cl)c(-c2c(Cl)ccc(Cl)c2Cl)cc1Cl"] | valid | 0 | opera_koa | opera_koa/KOA_QR.csv | 204 | 1 | |
100215 | 39001-02-0 | Clc1c2oc3c(c2c(Cl)c(Cl)c1Cl)c(Cl)c(Cl)c(Cl)c3Cl | Octachlorodibenzofuran | DTXSID3052062 | DTXCID4030629 | DSSTox_Low | ClC1C2OC3C(C=2C(Cl)=C(Cl)C=1Cl)=C(Cl)C(Cl)=C(Cl)C=3Cl | InChI=1S/C12Cl8O/c13-3-1-2-4(14)6(16)8(18)10(20)12(2)21-11(1)9(19)7(17)5(3)15 | RHIROFAGUQOFLU-UHFFFAOYSA-N | 0 | 19025 | Chen,JW et al. (2001) | 11.9 | 1 | 206 | ClC1C2OC3C(C=2C(Cl)=C(Cl)C=1Cl)=C(Cl)C(Cl)=C(Cl)C=3Cl | Clc1c(Cl)c(Cl)c2c(oc3c(Cl)c(Cl)c(Cl)c(Cl)c32)c1Cl | ["Clc1c(Cl)c(Cl)c2c(oc3c(Cl)c(Cl)c(Cl)c(Cl)c32)c1Cl"] | valid | 0 | opera_koa | opera_koa/KOA_QR.csv | 206 | 1 | |
100225 | 41464-41-9 | Clc1cc(-c2c(Cl)cccc2Cl)c(Cl)cc1 | 2,2',5,6'-Tetrachlorobiphenyl | DTXSID3073509 | DTXCID1039923 | Public_High | ClC1C=CC(Cl)=CC=1C1C(Cl)=CC=CC=1Cl | InChI=1S/C12H6Cl4/c13-7-4-5-9(14)8(6-7)12-10(15)2-1-3-11(12)16/h1-6H | SFTUSTXGTCCSHX-UHFFFAOYSA-N | 0 | 19033 | Harner,T & Bidleman,TF (1996) | 8.45 | 1 | 213 | ClC1C=CC(Cl)=CC=1C1C(Cl)=CC=CC=1Cl | Clc1ccc(Cl)c(-c2c(Cl)cccc2Cl)c1 | ["Clc1ccc(Cl)c(-c2c(Cl)cccc2Cl)c1"] | valid | 0 | opera_koa | opera_koa/KOA_QR.csv | 213 | 1 | |
100229 | 52663-60-2 | Clc1c(-c2cccc(Cl)c2Cl)c(Cl)ccc1Cl | 2,2',3,3',6-Pentachlorobiphenyl | DTXSID0073536 | DTXCID4041234 | Public_High | ClC1=C(C2C=CC=C(Cl)C=2Cl)C(Cl)=CC=C1Cl | InChI=1S/C12H5Cl5/c13-7-4-5-9(15)12(17)10(7)6-2-1-3-8(14)11(6)16/h1-5H | QVWUJLANSDKRAH-UHFFFAOYSA-N | 0 | 19037 | Komp,P & McLachlan,MS (1997) | 8.8 | 1 | 217 | ClC1=C(C2C=CC=C(Cl)C=2Cl)C(Cl)=CC=C1Cl | Clc1cccc(-c2c(Cl)ccc(Cl)c2Cl)c1Cl | ["Clc1cccc(-c2c(Cl)ccc(Cl)c2Cl)c1Cl"] | valid | 0 | opera_koa | opera_koa/KOA_QR.csv | 217 | 1 | |
100230 | 52663-68-0 | Clc1cc(Cl)c(Cl)cc1-c1c(Cl)c(Cl)cc(Cl)c1Cl | 2,2',3,4',5,5',6-Heptachloro-1,1'-biphenyl | DTXSID5052832 | DTXCID7031375 | DSSTox_Low | ClC1C=C(Cl)C(Cl)=C(C2C=C(Cl)C(Cl)=CC=2Cl)C=1Cl | InChI=1S/C12H3Cl7/c13-5-2-7(15)6(14)1-4(5)10-11(18)8(16)3-9(17)12(10)19/h1-3H | UDMZPLROONOSEF-UHFFFAOYSA-N | 0 | 19038 | Komp,P & McLachlan,MS (1997) | 9.87 | 1 | 218 | ClC1C=C(Cl)C(Cl)=C(C2C=C(Cl)C(Cl)=CC=2Cl)C=1Cl | Clc1cc(Cl)c(-c2c(Cl)c(Cl)cc(Cl)c2Cl)cc1Cl | ["Clc1cc(Cl)c(-c2c(Cl)c(Cl)cc(Cl)c2Cl)cc1Cl"] | valid | 0 | opera_koa | opera_koa/KOA_QR.csv | 218 | 1 | |
100232 | 53555-63-8 | Clc1cccc2c1cc(Cl)c(Cl)c2Cl | Naphthalene, 1,2,3,5-tetrachloro- | DTXSID00201772 | DTXCID30124263 | Public_Medium | ClC1C=C2C(C=CC=C2Cl)=C(Cl)C=1Cl | InChI=1S/C10H4Cl4/c11-7-3-1-2-5-6(7)4-8(12)10(14)9(5)13/h1-4H | HJJKSUVYCQAMBG-UHFFFAOYSA-N | 0 | 19040 | Wania,F et al. (2002) | 8.29 | 1 | 220 | ClC1C=C2C(C=CC=C2Cl)=C(Cl)C=1Cl | Clc1cc2c(Cl)cccc2c(Cl)c1Cl | ["Clc1cc2c(Cl)cccc2c(Cl)c1Cl"] | valid | 0 | opera_koa | opera_koa/KOA_QR.csv | 220 | 1 | |
100234 | 53555-65-0 | Clc1cc(Cl)c2cc(Cl)c(Cl)c(Cl)c2c1 | Naphthalene, 1,2,3,5,7-pentachloro- | DTXSID20201774 | DTXCID50124265 | Public_Medium | ClC1C=C2C(C=C(Cl)C=C2Cl)=C(Cl)C=1Cl | InChI=1S/C10H3Cl5/c11-4-1-6-5(7(12)2-4)3-8(13)10(15)9(6)14/h1-3H | OVSKLQPHXHPXDR-UHFFFAOYSA-N | 0 | 19042 | Wania,F et al. (2002) | 8.82 | 1 | 222 | ClC1C=C2C(C=C(Cl)C=C2Cl)=C(Cl)C=1Cl | Clc1cc(Cl)c2cc(Cl)c(Cl)c(Cl)c2c1 | ["Clc1cc(Cl)c2cc(Cl)c(Cl)c(Cl)c2c1"] | valid | 0 | opera_koa | opera_koa/KOA_QR.csv | 222 | 1 | |
100237 | 57117-31-4 | Clc1c(Cl)c2oc3cc(Cl)c(Cl)cc3c2cc1Cl | 2,3,4,7,8-Pentachlorodibenzofuran | DTXSID7030066 | DTXCID5010066 | DSSTox_High | ClC1=C(Cl)C2OC3C=C(Cl)C(Cl)=CC=3C=2C=C1Cl | InChI=1S/C12H3Cl5O/c13-6-1-4-5-2-8(15)10(16)11(17)12(5)18-9(4)3-7(6)14/h1-3H | OGBQILNBLMPPDP-UHFFFAOYSA-N | 0 | 19045 | Chen,JW et al. (2001) | 10.37 | 1 | 225 | ClC1=C(Cl)C2OC3C=C(Cl)C(Cl)=CC=3C=2C=C1Cl | Clc1cc2oc3c(Cl)c(Cl)c(Cl)cc3c2cc1Cl | ["Clc1cc2oc3c(Cl)c(Cl)c(Cl)cc3c2cc1Cl"] | valid | 0 | opera_koa | opera_koa/KOA_QR.csv | 225 | 1 | |
100243 | 60348-60-9 | Brc1cc(Br)c(cc1)Oc1cc(Br)c(Br)cc1Br | 2,2',4,4',5-Pentabromodiphenyl ether | DTXSID9030048 | DTXCID404246 | DSSTox_High | BrC1=CC(Br)=C(C=C1)OC1C=C(Br)C(Br)=CC=1Br | InChI=1S/C12H5Br5O/c13-6-1-2-11(9(16)3-6)18-12-5-8(15)7(14)4-10(12)17/h1-5H | WHPVYXDFIXRKLN-UHFFFAOYSA-N | 0 | 19050 | Harner,T & Shoeib,M (2002) | 11.31 | 1 | 230 | BrC1=CC(Br)=C(C=C1)OC1C=C(Br)C(Br)=CC=1Br | Brc1ccc(Oc2cc(Br)c(Br)cc2Br)c(Br)c1 | ["Brc1ccc(Oc2cc(Br)c(Br)cc2Br)c(Br)c1"] | valid | 0 | opera_koa | opera_koa/KOA_QR.csv | 230 | 1 |
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OPERA octanol–air partition coefficients
OPERA experimental endpoint data for octanol–air partition coefficients. Tables provide molecular structures, observed labels, and original partition fields; source predictions remain separately identified.
Part of the Molecular Datasets collection.
Get started
from datasets import load_dataset
dataset = load_dataset("liuganghuggingface/moldata-opera_koa", "000_KOA_QR")
Where the data comes from
- Original data: https://github.com/kmansouri/OPERA
- Original study: OPERA: models for predicting physicochemical properties and environmental fate endpoints
- Built on: US EPA curated data (PHYSPROP and others)
Tables
| Config | Splits | Rows | Targets |
|---|---|---|---|
000_KOA_QR |
train, test | 270 | LogKOA (regression; units not specified) |
data/ contains rows with readable molecular structures; identical observations are collapsed. observations/ contains all source rows.
Source label columns are text, including values such as <10. SMILES_original retains the input representation; SMILES_canonical provides a canonical representation. structure_key groups molecular components, and structure_status records parsing outcomes.
Data quality
- experiment: Labels are measured in a lab.
- all structures readable: All 270 SMILES were read with RDKit.
- 4% undefined stereo: 4% of molecules have a stereocenter whose configuration is not given, so mirror-image forms cannot be told apart.
- 270 labeled molecules: 270 molecules have a label. Results on fewer than 1,000 molecules vary a lot between splits.
- source split: train / test: The source divides the data into train (202 rows), test (68 rows). Use this division to compare with published results.
Dataset notes
- Experimental endpoints are explicitly selected; model consensus and predictions are not targets.
- The source's training and test assignment (Tr_1_Tst_0) is the split.
- Repository distribution is a combination of historical releases, not necessarily all OPERA 2.9.5 training updates.
License
Dataset-wide license: unspecified. Original source.
Citation
Cite the original study and data source:
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