Datasets:
ChemID stringlengths 6 6 | CAS stringlengths 7 28 | Original_SMILES stringlengths 1 190 | preferred_name stringlengths 0 95 | dsstox_substance_id stringlengths 13 44 | dsstox_compound_id stringlengths 9 44 | Canonical_QSARr stringlengths 1 99 | InChI_Code_QSARr stringlengths 17 169 | InChI Key_QSARr stringlengths 27 27 | Salt_Solvent stringclasses 6
values | Salt_Solvent_ID stringclasses 5
values | MPID stringlengths 5 103 | VP Reference stringclasses 342
values | VP Temperature stringclasses 12
values | LogVP stringlengths 3 21 | source_casrn stringlengths 1 38 | Tr_1_Tst_0 stringclasses 1
value | source_sdf_record stringlengths 1 4 | SMILES_original stringlengths 1 99 | SMILES_canonical stringlengths 1 99 | structure_key stringlengths 5 103 | 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 2.82k | observation_count int64 1 1 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
100004 | 50-31-7 | OC(=O)c1c(Cl)c(Cl)ccc1Cl | 2,3,6-Trichlorobenzoic acid | DTXSID6040296 | DTXCID4020296 | OC(=O)C1=C(Cl)C(Cl)=CC=C1Cl | InChI=1S/C7H3Cl3O2/c8-3-1-2-4(9)6(10)5(3)7(11)12/h1-2H,(H,11,12) | XZIDTOHMJBOSOX-UHFFFAOYSA-N | 0 | 24655 | FREAR,DS (1976) | 25 | -3.259600199653834 | 50-31-7 | 1 | 3 | OC(=O)C1=C(Cl)C(Cl)=CC=C1Cl | O=C(O)c1c(Cl)ccc(Cl)c1Cl | ["O=C(O)c1c(Cl)ccc(Cl)c1Cl"] | valid | 0 | opera_vp | opera_vp/VP_QR.csv | 3 | 1 | |
100005 | 50-32-8 | c1c2ccccc2c2ccc3cccc4ccc1c2c34 | Benzo(a)pyrene | DTXSID2020139 | DTXCID40139 | C1C2=CC=C3C=CC=C4C=CC(C2=C34)=C2C=CC=CC2=1 | InChI=1S/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H | FMMWHPNWAFZXNH-UHFFFAOYSA-N | 0 | 24656 | MURRAY,JJ ET AL. (1974) | 25 | -8.26039996917038 | 50-32-8 | 1 | 4 | C1C2=CC=C3C=CC=C4C=CC(C2=C34)=C2C=CC=CC2=1 | c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34 | ["c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34"] | valid | 0 | opera_vp | opera_vp/VP_QR.csv | 4 | 1 | |
100011 | 51-28-5 | [O-][N+](=O)c1cc(ccc1O)[N+]([O-])=O | 2,4-Dinitrophenol | DTXSID0020523 | DTXCID80523 | [O-][N+](=O)C1C=C(C=CC=1O)[N+]([O-])=O | InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H | UFBJCMHMOXMLKC-UHFFFAOYSA-N | 0 | 24662 | SCHWARZENBACH,RP ET AL. (1988) | 20 | -3.4088997600163173 | 51-28-5 | 1 | 10 | [O-][N+](=O)C1C=C(C=CC=1O)[N+]([O-])=O | O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1 | ["O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1"] | valid | 0 | opera_vp | opera_vp/VP_QR.csv | 10 | 1 | |
100019 | 55-18-5 | CCN(CC)N=O | N-Nitrosodiethylamine | DTXSID2021028 | DTXCID901028 | CCN(CC)N=O | InChI=1S/C4H10N2O/c1-3-6(4-2)5-7/h3-4H2,1-2H3 | WBNQDOYYEUMPFS-UHFFFAOYSA-N | 0 | 24670 | KLEIN,RG (1982) | 20 | -0.06550003377832388 | 55-18-5 | 1 | 18 | CCN(CC)N=O | CCN(CC)N=O | ["CCN(CC)N=O"] | valid | 0 | opera_vp | opera_vp/VP_QR.csv | 18 | 1 | |
100020 | 55-38-9 | Cc1cc(ccc1SC)OP(=S)(OC)OC | Fenthion | DTXSID8020620 | DTXCID00620 | CC1C=C(C=CC=1SC)OP(=S)(OC)OC | InChI=1S/C10H15O3PS2/c1-8-7-9(5-6-10(8)16-4)13-14(15,11-2)12-3/h5-7H,1-4H3 | PNVJTZOFSHSLTO-UHFFFAOYSA-N | 0 | 24671 | TOMLIN,C (1997) | 25 | -4.978798292693552 | 55-38-9 | 1 | 19 | CC1C=C(C=CC=1SC)OP(=S)(OC)OC | COP(=S)(OC)Oc1ccc(SC)c(C)c1 | ["COP(=S)(OC)Oc1ccc(SC)c(C)c1"] | valid | 0 | opera_vp | opera_vp/VP_QR.csv | 19 | 1 | |
100023 | 56-23-5 | ClC(Cl)(Cl)Cl | Carbon tetrachloride | DTXSID8020250 | DTXCID20250 | ClC(Cl)(Cl)Cl | InChI=1S/CCl4/c2-1(3,4)5 | VZGDMQKNWNREIO-UHFFFAOYSA-N | 0 | 24674 | BOUBLIK,T ET AL. (1984) | 25 | 2.060701616810948 | 56-23-5 | 1 | 22 | ClC(Cl)(Cl)Cl | ClC(Cl)(Cl)Cl | ["ClC(Cl)(Cl)Cl"] | valid | 0 | opera_vp | opera_vp/VP_QR.csv | 22 | 1 | |
100029 | 56-72-4 | CC1c2ccc(cc2OC(=O)C=1Cl)OP(=S)(OCC)OCC | Coumaphos | DTXSID2020347 | DTXCID20347 | CC1C2C=CC(=CC=2OC(=O)C=1Cl)OP(=S)(OCC)OCC | InChI=1S/C14H16ClO5PS/c1-4-17-21(22,18-5-2)20-10-6-7-11-9(3)13(15)14(16)19-12(11)8-10/h6-8H,4-5H2,1-3H3 | BXNANOICGRISHX-UHFFFAOYSA-N | 0 | 24678 | TOMLIN,C (1997) | 20 | -7.0132000598946975 | 56-72-4 | 1 | 26 | CC1C2C=CC(=CC=2OC(=O)C=1Cl)OP(=S)(OCC)OCC | CCOP(=S)(OCC)Oc1ccc2c(C)c(Cl)c(=O)oc2c1 | ["CCOP(=S)(OCC)Oc1ccc2c(C)c(Cl)c(=O)oc2c1"] | valid | 0 | opera_vp | opera_vp/VP_QR.csv | 26 | 1 | |
100031 | 56-86-0 | N[C@@H](CCC(O)=O)C(O)=O | L-Glutamic acid | DTXSID5020659 | DTXCID30659 | NC(CCC(O)=O)C(O)=O | InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10) | WHUUTDBJXJRKMK-UHFFFAOYSA-N | 0 | 24680 | DAUBERT,TE & DANNER,RP (1989) | 25 | -7.7695996201294255 | 56-86-0 | 1 | 28 | NC(CCC(O)=O)C(O)=O | NC(CCC(=O)O)C(=O)O | ["NC(CCC(=O)O)C(=O)O"] | valid | 0 | opera_vp | opera_vp/VP_QR.csv | 28 | 1 | |
100037 | 57-14-7 | CN(C)N | 1,1-Dimethylhydrazine | DTXSID1020516 | DTXCID50516 | CN(C)N | InChI=1S/C2H8N2/c1-4(2)3/h3H2,1-2H3 | RHUYHJGZWVXEHW-UHFFFAOYSA-N | 0 | 24686 | SCHIESSL,HW (1995) | 25 | 2.2122009261162607 | 57-14-7 | 1 | 34 | CN(C)N | CN(C)N | ["CN(C)N"] | valid | 0 | opera_vp | opera_vp/VP_QR.csv | 34 | 1 | |
100046 | 60-09-3 | Nc1ccc(cc1)/N=N/c1ccccc1 | 4-Aminoazobenzene | DTXSID6024460 | DTXCID004460 | NC1C=CC(=CC=1)N=NC1C=CC=CC=1 | InChI=1S/C12H11N3/c13-10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11/h1-9H,13H2 | QPQKUYVSJWQSDY-UHFFFAOYSA-N | 0 | 24695 | SHIMIZU,T ET AL. (1987) | 25 | -5.853899884150174 | 60-09-3 | 1 | 42 | NC1C=CC(=CC=1)N=NC1C=CC=CC=1 | Nc1ccc(N=Nc2ccccc2)cc1 | ["Nc1ccc(N=Nc2ccccc2)cc1"] | valid | 0 | opera_vp | opera_vp/VP_QR.csv | 42 | 1 | |
100047 | 60-11-7 | CN(C)c1ccc(cc1)N=Nc1ccccc1 | 4-(Dimethylamino)azobenzene | DTXSID5020491 | DTXCID50491 | CN(C)C1C=CC(=CC=1)N=NC1C=CC=CC=1 | InChI=1S/C14H15N3/c1-17(2)14-10-8-13(9-11-14)16-15-12-6-4-3-5-7-12/h3-11H,1-2H3 | JCYPECIVGRXBMO-UHFFFAOYSA-N | 0 | 24696 | CAMPANELLI,AR ET AL. (1985) | 25 | -7.154900098727666 | 60-11-7 | 1 | 43 | CN(C)C1C=CC(=CC=1)N=NC1C=CC=CC=1 | CN(C)c1ccc(N=Nc2ccccc2)cc1 | ["CN(C)c1ccc(N=Nc2ccccc2)cc1"] | valid | 0 | opera_vp | opera_vp/VP_QR.csv | 43 | 1 | |
100050 | 60-29-7 | CCOCC | Diethyl ether | DTXSID3021720 | DTXCID101720 | CCOCC | InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3 | RTZKZFJDLAIYFH-UHFFFAOYSA-N | 0 | 24699 | DAUBERT,TE & DANNER,RP (1995) | 25 | 2.7308000345571983 | 60-29-7 | 1 | 46 | CCOCC | CCOCC | ["CCOCC"] | valid | 0 | opera_vp | opera_vp/VP_QR.csv | 46 | 1 | |
100054 | 60-51-5 | CNC(=O)CSP(=S)(OC)OC | Dimethoate | DTXSID7020479 | DTXCID50479 | CNC(=O)CSP(=S)(OC)OC | InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7) | MCWXGJITAZMZEV-UHFFFAOYSA-N | 0 | 24703 | TOMLIN,C (2003) | 25 | -4.7270010441796755 | 60-51-5 | 1 | 50 | CNC(=O)CSP(=S)(OC)OC | CNC(=O)CSP(=S)(OC)OC | ["CNC(=O)CSP(=S)(OC)OC"] | valid | 0 | opera_vp | opera_vp/VP_QR.csv | 50 | 1 | |
100058 | 62-44-2 | CC(=O)Nc1ccc(cc1)OCC | Phenacetin | DTXSID1021116 | DTXCID001116 | 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 | 24706 | WIEDEMANN,HG (1972) | 25 | -6.159900181520408 | 62-44-2 | 1 | 53 | CC(=O)NC1C=CC(=CC=1)OCC | CCOc1ccc(NC(C)=O)cc1 | ["CCOc1ccc(NC(C)=O)cc1"] | valid | 0 | opera_vp | opera_vp/VP_QR.csv | 53 | 1 | |
100064 | 63-25-2 | CNC(=O)Oc1cccc2ccccc21 | Carbaryl | DTXSID9020247 | DTXCID10247 | CNC(=O)OC1C=CC=C2C=CC=CC2=1 | InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14) | CVXBEEMKQHEXEN-UHFFFAOYSA-N | 0 | 24712 | FERREIRA,GAL & SEIBER,JN (1981) | 25 | -5.866499413421818 | 63-25-2 | 1 | 59 | CNC(=O)OC1C=CC=C2C=CC=CC2=1 | CNC(=O)Oc1cccc2ccccc12 | ["CNC(=O)Oc1cccc2ccccc12"] | valid | 0 | opera_vp | opera_vp/VP_QR.csv | 59 | 1 | |
100084 | 71-23-8 | CCCO | 1-Propanol | DTXSID2021739 | DTXCID001739 | CCCO | InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3 | BDERNNFJNOPAEC-UHFFFAOYSA-N | 0 | 24732 | RIDDICK,JA ET AL. (1986) | 25 | 1.3220000240796126 | 71-23-8 | 1 | 79 | CCCO | CCCO | ["CCCO"] | valid | 0 | opera_vp | opera_vp/VP_QR.csv | 79 | 1 | |
100086 | 71-41-0 | CCCCCO | 1-Pentanol | DTXSID6021741 | DTXCID101741 | CCCCCO | InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3 | AMQJEAYHLZJPGS-UHFFFAOYSA-N | 0 | 24734 | RIDDICK,JA ET AL. (1986) | 25 | 0.3424009655552248 | 71-41-0 | 1 | 81 | CCCCCO | CCCCCO | ["CCCCCO"] | valid | 0 | opera_vp | opera_vp/VP_QR.csv | 81 | 1 | |
100095 | 74-82-8 | C | Methane | DTXSID8025545 | DTXCID705545 | C | InChI=1S/CH4/h1H4 | VNWKTOKETHGBQD-UHFFFAOYSA-N | 0 | 24743 | DAUBERT,TE & DANNER,RP (1994) | 25 | 5.668200416560223 | 74-82-8 | 1 | 89 | C | C | ["C"] | valid | 0 | opera_vp | opera_vp/VP_QR.csv | 89 | 1 | |
100096 | 74-83-9 | CBr | Methyl bromide | DTXSID8020832 | DTXCID00832 | CBr | InChI=1S/CH3Br/c1-2/h1H3 | GZUXJHMPEANEGY-UHFFFAOYSA-N | 0 | 24744 | DAUBERT,TE & DANNER,RP (1985) | 25 | 3.2084010425797356 | 74-83-9 | 1 | 90 | CBr | CBr | ["CBr"] | valid | 0 | opera_vp | opera_vp/VP_QR.csv | 90 | 1 | |
100100 | 74-87-3 | CCl | Chloromethane | DTXSID0021541 | DTXCID701541 | CCl | InChI=1S/CH3Cl/c1-2/h1H3 | NEHMKBQYUWJMIP-UHFFFAOYSA-N | 0 | 24748 | DAUBERT,TE & DANNER,RP (1985) | 25 | 3.633499764053222 | 74-87-3 | 1 | 94 | CCl | CCl | ["CCl"] | valid | 0 | opera_vp | opera_vp/VP_QR.csv | 94 | 1 | |
100101 | 74-88-4 | CI | Methyl iodide | DTXSID0024187 | DTXCID804187 | CI | InChI=1S/CH3I/c1-2/h1H3 | INQOMBQAUSQDDS-UHFFFAOYSA-N | 0 | 24749 | BOUBLIK,T ET AL. (1984) | 25 | 2.6075000588258 | 74-88-4 | 1 | 95 | CI | CI | ["CI"] | valid | 0 | opera_vp | opera_vp/VP_QR.csv | 95 | 1 | |
100107 | 74-97-5 | ClCBr | Bromochloromethane | DTXSID4021503 | DTXCID301503 | ClCBr | InChI=1S/CH2BrCl/c2-1-3/h1H2 | JPOXNPPZZKNXOV-UHFFFAOYSA-N | 0 | 24755 | DAUBERT,TE & DANNER,RP (1989) | 25 | 2.1537996256743086 | 74-97-5 | 1 | 101 | ClCBr | ClCBr | ["ClCBr"] | valid | 0 | opera_vp | opera_vp/VP_QR.csv | 101 | 1 | |
100108 | 74-98-6 | CCC | Propane | DTXSID5026386 | DTXCID006386 | CCC | InChI=1S/C3H8/c1-3-2/h3H2,1-2H3 | ATUOYWHBWRKTHZ-UHFFFAOYSA-N | 0 | 24756 | DAUBERT,TE & DANNER,RP (1994) | 25 | 3.8544001793525466 | 74-98-6 | 1 | 102 | CCC | CCC | ["CCC"] | valid | 0 | opera_vp | opera_vp/VP_QR.csv | 102 | 1 | |
100113 | 75-03-6 | CCI | Ethane, iodo- | DTXSID9058783 | DTXCID1047730 | CCI | InChI=1S/C2H5I/c1-2-3/h2H2,1H3 | HVTICUPFWKNHNG-UHFFFAOYSA-N | 0 | 24761 | DAUBERT,TE & DANNER,RP (1989) | 25 | 2.132701445891526 | 75-03-6 | 1 | 107 | CCI | CCI | ["CCI"] | valid | 0 | opera_vp | opera_vp/VP_QR.csv | 107 | 1 | |
100115 | 75-05-8 | CC#N | Acetonitrile | DTXSID7020009 | DTXCID909 | CC#N | InChI=1S/C2H3N/c1-2-3/h1H3 | WEVYAHXRMPXWCK-UHFFFAOYSA-N | 0 | 24763 | BOUBLIK,T ET AL. (1984) | 25 | 1.948399760678059 | 75-05-8 | 1 | 109 | CC#N | CC#N | ["CC#N"] | valid | 0 | opera_vp | opera_vp/VP_QR.csv | 109 | 1 | |
100125 | 75-21-8 | C1CO1 | Ethylene oxide | DTXSID0020600 | DTXCID60600 | C1CO1 | InChI=1S/C2H4O/c1-2-3-1/h1-2H2 | IAYPIBMASNFSPL-UHFFFAOYSA-N | 0 | 24773 | DAUBERT,TE & DANNER,RP (1985) | 25 | 3.1185986703442286 | 75-21-8 | 1 | 119 | C1CO1 | C1CO1 | ["C1CO1"] | valid | 0 | opera_vp | opera_vp/VP_QR.csv | 119 | 1 | |
100133 | 75-31-0 | CC(C)N | Isopropylamine | DTXSID2025682 | DTXCID905682 | CC(C)N | InChI=1S/C3H9N/c1-3(2)4/h3H,4H2,1-2H3 | JJWLVOIRVHMVIS-UHFFFAOYSA-N | 0 | 24779 | DAUBERT,TE & DANNER,RP (1989) | 25 | 2.763099902452465 | 75-31-0 | 1 | 125 | CC(C)N | CC(C)N | ["CC(C)N"] | valid | 0 | opera_vp | opera_vp/VP_QR.csv | 125 | 1 | |
100138 | 75-37-6 | CC(F)F | 1,1-Difluoroethane | DTXSID0024050 | DTXCID904050 | CC(F)F | InChI=1S/C2H4F2/c1-2(3)4/h2H,1H3 | NPNPZTNLOVBDOC-UHFFFAOYSA-N | 0 | 24784 | DAUBERT,TE & DANNER,RP (1989) | 25 | 3.657999942585667 | 75-37-6 | 1 | 130 | CC(F)F | CC(F)F | ["CC(F)F"] | valid | 0 | opera_vp | opera_vp/VP_QR.csv | 130 | 1 | |
100143 | 75-46-7 | FC(F)F | Trifluoromethane | DTXSID0026410 | DTXCID706410 | FC(F)F | InChI=1S/CHF3/c2-1(3)4/h1H | XPDWGBQVDMORPB-UHFFFAOYSA-N | 0 | 24789 | DAUBERT,TE & DANNER,RP (1995) | 25 | 4.547800540834991 | 75-46-7 | 1 | 135 | FC(F)F | FC(F)F | ["FC(F)F"] | valid | 0 | opera_vp | opera_vp/VP_QR.csv | 135 | 1 | |
100145 | 75-52-5 | C[N+]([O-])=O | Nitromethane | DTXSID2020977 | DTXCID40977 | C[N+]([O-])=O | InChI=1S/CH3NO2/c1-2(3)4/h1H3 | LYGJENNIWJXYER-UHFFFAOYSA-N | 0 | 24791|320024 | DAUBERT,TE & DANNER,RP (1989)|? | 25 | 1.553231956307675 | 75-52-5|? | 1 | 137 | C[N+]([O-])=O | C[N+](=O)[O-] | ["C[N+](=O)[O-]"] | valid | 0 | opera_vp | opera_vp/VP_QR.csv | 137 | 1 | |
100147 | 75-55-8 | CC1CN1 | Propyleneimine | DTXSID8024286 | DTXCID604286 | CC1CN1 | InChI=1S/C3H7N/c1-3-2-4-3/h3-4H,2H2,1H3 | OZDGMOYKSFPLSE-UHFFFAOYSA-N | 0 | 24793 | FLICK,EW (1991) | 25 | 2.1461001158498254 | 75-55-8 | 1 | 139 | CC1CN1 | CC1CN1 | ["CC1CN1"] | valid | 0 | opera_vp | opera_vp/VP_QR.csv | 139 | 1 | |
100151 | 75-63-8 | FC(F)(F)Br | Bromotrifluoromethane | DTXSID5026415 | DTXCID706415 | FC(F)(F)Br | InChI=1S/CBrF3/c2-1(3,4)5 | RJCQBQGAPKAMLL-UHFFFAOYSA-N | 0 | 24797 | DAUBERT,TE & DANNER,RP (1989) | 25 | 4.086398986608736 | 75-63-8 | 1 | 143 | FC(F)(F)Br | FC(F)(F)Br | ["FC(F)(F)Br"] | valid | 0 | opera_vp | opera_vp/VP_QR.csv | 143 | 1 | |
100153 | 75-65-0 | CC(C)(C)O | tert-Butyl alcohol | DTXSID8020204 | DTXCID40204 | CC(C)(C)O | InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3 | DKGAVHZHDRPRBM-UHFFFAOYSA-N | 0 | 24799 | DAUBERT,TE & DANNER,RP (1989) | 25 | 1.6095997445054935 | 75-65-0 | 1 | 145 | CC(C)(C)O | CC(C)(C)O | ["CC(C)(C)O"] | valid | 0 | opera_vp | opera_vp/VP_QR.csv | 145 | 1 | |
100163 | 75-77-4 | C[Si](C)(C)Cl | Chlorotrimethylsilane | DTXSID2024822 | DTXCID404822 | C[Si](C)(C)Cl | InChI=1S/C3H9ClSi/c1-5(2,3)4/h1-3H3 | IJOOHPMOJXWVHK-UHFFFAOYSA-N | 0 | 24808 | BOUBLIK,T ET AL. (1984) | 25 | 2.368599241382476 | 75-77-4 | 1 | 154 | C[Si](C)(C)Cl | C[Si](C)(C)Cl | ["C[Si](C)(C)Cl"] | valid | 0 | opera_vp | opera_vp/VP_QR.csv | 154 | 1 | |
100170 | 75-86-5 | CC(C)(O)C#N | 2-Hydroxy-2-methylpropanenitrile | DTXSID7025427 | DTXCID705427 | CC(C)(O)C#N | InChI=1S/C4H7NO/c1-4(2,6)3-5/h6H,1-2H3 | MWFMGBPGAXYFAR-UHFFFAOYSA-N | 0 | 24815 | DAUBERT,TE & DANNER,RP (1989) | 25 | -0.46719977415671127 | 75-86-5 | 1 | 161 | CC(C)(O)C#N | CC(C)(O)C#N | ["CC(C)(O)C#N"] | valid | 0 | opera_vp | opera_vp/VP_QR.csv | 161 | 1 | |
100171 | 75-87-6 | O=CC(Cl)(Cl)Cl | Chloral | DTXSID7024744 | DTXCID604744 | O=CC(Cl)(Cl)Cl | InChI=1S/C2HCl3O/c3-2(4,5)1-6/h1H | HFFLGKNGCAIQMO-UHFFFAOYSA-N | 0 | 24816 | PERRY,RH & GREEN,D (1984) | 25 | 1.69900040388578 | 75-87-6 | 1 | 162 | O=CC(Cl)(Cl)Cl | O=CC(Cl)(Cl)Cl | ["O=CC(Cl)(Cl)Cl"] | valid | 0 | opera_vp | opera_vp/VP_QR.csv | 162 | 1 | |
100175 | 75-97-8 | CC(=O)C(C)(C)C | 3,3-Dimethyl-2-butanone | DTXSID5021752 | DTXCID801752 | CC(=O)C(C)(C)C | InChI=1S/C6H12O/c1-5(7)6(2,3)4/h1-4H3 | PJGSXYOJTGTZAV-UHFFFAOYSA-N | 0 | 24820 | DAUBERT,TE & DANNER,RP (1993) | 25 | 1.4982995239484105 | 75-97-8 | 1 | 166 | CC(=O)C(C)(C)C | CC(=O)C(C)(C)C | ["CC(=O)C(C)(C)C"] | valid | 0 | opera_vp | opera_vp/VP_QR.csv | 166 | 1 | |
100178 | 76-01-7 | ClC(Cl)C(Cl)(Cl)Cl | Pentachloroethane | DTXSID7021104 | DTXCID901104 | ClC(Cl)C(Cl)(Cl)Cl | InChI=1S/C2HCl5/c3-1(4)2(5,6)7/h1H | BNIXVQGCZULYKV-UHFFFAOYSA-N | 0 | 24823 | ENGINEERING SCIENCES DATA UNIT (1976) | 25 | 0.5441003050278352 | 76-01-7 | 1 | 169 | ClC(Cl)C(Cl)(Cl)Cl | ClC(Cl)C(Cl)(Cl)Cl | ["ClC(Cl)C(Cl)(Cl)Cl"] | valid | 0 | opera_vp | opera_vp/VP_QR.csv | 169 | 1 | |
100182 | 76-06-2 | [O-][N+](=O)C(Cl)(Cl)Cl | Chloropicrin | DTXSID0020315 | DTXCID00315 | [O-][N+](=O)C(Cl)(Cl)Cl | InChI=1S/CCl3NO2/c2-1(3,4)5(6)7 | LFHISGNCFUNFFM-UHFFFAOYSA-N | 0 | 24827 | TOMLIN,C (2003) | 25 | 1.3766006783761655 | 76-06-2 | 1 | 173 | [O-][N+](=O)C(Cl)(Cl)Cl | O=[N+]([O-])C(Cl)(Cl)Cl | ["O=[N+]([O-])C(Cl)(Cl)Cl"] | valid | 0 | opera_vp | opera_vp/VP_QR.csv | 173 | 1 | |
100184 | 76-12-0 | FC(Cl)(Cl)C(F)(Cl)Cl | 1,2-Difluoro-1,1,2,2-tetrachloroethane | DTXSID5026091 | DTXCID706091 | FC(Cl)(Cl)C(F)(Cl)Cl | InChI=1S/C2Cl4F2/c3-1(4,7)2(5,6)8 | UGCSPKPEHQEOSR-UHFFFAOYSA-N | 0 | 24829 | DAUBERT,TE & DANNER,RP (1989) | 25 | 1.7032999779242457 | 76-12-0 | 1 | 175 | FC(Cl)(Cl)C(F)(Cl)Cl | FC(Cl)(Cl)C(F)(Cl)Cl | ["FC(Cl)(Cl)C(F)(Cl)Cl"] | valid | 0 | opera_vp | opera_vp/VP_QR.csv | 175 | 1 | |
100188 | 76-16-4 | FC(F)(F)C(F)(F)F | Ethane, hexafluoro-|Perfluoroethane | DTXSID2041915 | DTXCID0021915 | FC(F)(F)C(F)(F)F | InChI=1S/C2F6/c3-1(4,5)2(6,7)8 | WMIYKQLTONQJES-UHFFFAOYSA-N | 0 | 24833|356974|356975 | DAUBERT,TE & DANNER,RP (1989)|? | 25 | 4.399354024247015 | 76-16-4|? | 1 | 179 | FC(F)(F)C(F)(F)F | FC(F)(F)C(F)(F)F | ["FC(F)(F)C(F)(F)F"] | valid | 0 | opera_vp | opera_vp/VP_QR.csv | 179 | 1 | |
100200 | 77-78-1 | COS(=O)(=O)OC | Dimethyl sulfate | DTXSID5024055 | DTXCID904055 | COS(=O)(=O)OC | InChI=1S/C2H6O4S/c1-5-7(3,4)6-2/h1-2H3 | VAYGXNSJCAHWJZ-UHFFFAOYSA-N | 0 | 24844 | DAUBERT,TE & DANNER,RP (1991) | 25 | -0.16939978449542678 | 77-78-1 | 1 | 190 | COS(=O)(=O)OC | COS(=O)(=O)OC | ["COS(=O)(=O)OC"] | valid | 0 | opera_vp | opera_vp/VP_QR.csv | 190 | 1 | |
100203 | 77-93-0 | CCOC(=O)C(O)(CC(=O)OCC)CC(=O)OCC | Triethyl citrate | DTXSID0040701 | DTXCID8020701 | CCOC(=O)C(O)(CC(=O)OCC)CC(=O)OCC | InChI=1S/C12H20O7/c1-4-17-9(13)7-12(16,11(15)19-6-3)8-10(14)18-5-2/h16H,4-8H2,1-3H3 | DOOTYTYQINUNNV-UHFFFAOYSA-N | 0 | 24847 | OHE,S (1976) | 25 | -3.1630002781321376 | 77-93-0 | 1 | 193 | CCOC(=O)C(O)(CC(=O)OCC)CC(=O)OCC | CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC | ["CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC"] | valid | 0 | opera_vp | opera_vp/VP_QR.csv | 193 | 1 | |
100209 | 78-28-4 | CC(CC)(CC)OC(N)=O | Emylcamate | DTXSID40228645 | DTXCID90151136 | CC(CC)(CC)OC(N)=O | InChI=1S/C7H15NO2/c1-4-7(3,5-2)10-6(8)9/h4-5H2,1-3H3,(H2,8,9) | SLWGJZPKHAXZQL-UHFFFAOYSA-N | 0 | 24851 | MERCK INDEX (1996) | 24 | -0.15490009872766625 | 78-28-4 | 1 | 197 | CC(CC)(CC)OC(N)=O | CCC(C)(CC)OC(N)=O | ["CCC(C)(CC)OC(N)=O"] | valid | 0 | opera_vp | opera_vp/VP_QR.csv | 197 | 1 | |
100211 | 78-38-6 | CCP(=O)(OCC)OCC | Diethyl ethylphosphonate | DTXSID7025051 | DTXCID405051 | CCP(=O)(OCC)OCC | InChI=1S/C6H15O3P/c1-4-8-10(7,6-3)9-5-2/h4-6H2,1-3H3 | AATNZNJRDOVKDD-UHFFFAOYSA-N | 0 | 24852 | BOUBLIK,T ET AL. (1984) | 25 | -1.1402998261722117 | 78-38-6 | 1 | 198 | CCP(=O)(OCC)OCC | CCOP(=O)(CC)OCC | ["CCOP(=O)(CC)OCC"] | valid | 0 | opera_vp | opera_vp/VP_QR.csv | 198 | 1 | |
100214 | 78-48-8 | CCCCSP(=O)(SCCCC)SCCCC | Tribufos | DTXSID1024174 | DTXCID304174 | CCCCSP(=O)(SCCCC)SCCCC | InChI=1S/C12H27OPS3/c1-4-7-10-15-14(13,16-11-8-5-2)17-12-9-6-3/h4-12H2,1-3H3 | ZOKXUAHZSKEQSS-UHFFFAOYSA-N | 0 | 24855 | TOMLIN,C (1997) | 25 | -5.275700367766342 | 78-48-8 | 1 | 201 | CCCCSP(=O)(SCCCC)SCCCC | CCCCSP(=O)(SCCCC)SCCCC | ["CCCCSP(=O)(SCCCC)SCCCC"] | valid | 0 | opera_vp | opera_vp/VP_QR.csv | 201 | 1 | |
100216 | 78-59-1 | CC1CC(C)(C)CC(=O)C=1 | Isophorone | DTXSID8020759 | DTXCID40759 | CC1CC(C)(C)CC(=O)C=1 | InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3 | HJOVHMDZYOCNQW-UHFFFAOYSA-N | 0 | 24857 | DAUBERT,TE & DANNER,RP (1989) | 25 | -0.35850011022329253 | 78-59-1 | 1 | 203 | CC1CC(C)(C)CC(=O)C=1 | CC1=CC(=O)CC(C)(C)C1 | ["CC1=CC(=O)CC(C)(C)C1"] | valid | 0 | opera_vp | opera_vp/VP_QR.csv | 203 | 1 | |
100219 | 78-70-6 | CC(C)=CCCC(C)(O)C=C | Linalool | DTXSID7025502 | DTXCID305502 | CC(C)=CCCC(C)(O)C=C | InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3 | CDOSHBSSFJOMGT-UHFFFAOYSA-N | 0 | 24860 | LI,J & PERDUE,EM (1995) | 25 | -0.7958990181433039 | 78-70-6 | 1 | 206 | CC(C)=CCCC(C)(O)C=C | C=CC(C)(O)CCC=C(C)C | ["C=CC(C)(O)CCC=C(C)C"] | valid | 0 | opera_vp | opera_vp/VP_QR.csv | 206 | 1 | |
100222 | 78-78-4 | CCC(C)C | 2-Methylbutane | DTXSID8025468 | DTXCID305468 | CCC(C)C | InChI=1S/C5H12/c1-4-5(2)3/h5H,4H2,1-3H3 | QWTDNUCVQCZILF-UHFFFAOYSA-N | 0 | 24863 | DAUBERT,TE & DANNER,RP (1989) | 25 | 2.8381996813679744 | 78-78-4 | 1 | 209 | CCC(C)C | CCC(C)C | ["CCC(C)C"] | valid | 0 | opera_vp | opera_vp/VP_QR.csv | 209 | 1 | |
100223 | 78-79-5 | CC(=C)C=C | Isoprene | DTXSID2020761 | DTXCID20761 | CC(=C)C=C | InChI=1S/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3 | RRHGJUQNOFWUDK-UHFFFAOYSA-N | 0 | 24864 | ZWOLINSKI,BJ & WILHOIT,RC (1971) | 25 | 2.7403998003461654 | 78-79-5 | 1 | 210 | CC(=C)C=C | C=CC(=C)C | ["C=CC(=C)C"] | valid | 0 | opera_vp | opera_vp/VP_QR.csv | 210 | 1 | |
100231 | 78-88-6 | C=C(Cl)CCl | 2,3-Dichloro-1-propene | DTXSID6025012 | DTXCID605012 | C=C(Cl)CCl | InChI=1S/C3H4Cl2/c1-3(5)2-4/h1-2H2 | FALCMQXTWHPRIH-UHFFFAOYSA-N | 0 | 24872 | DAUBERT,TE & DANNER,RP (1989) | 25 | 1.7864000124165103 | 78-88-6 | 1 | 218 | C=C(Cl)CCl | C=C(Cl)CCl | ["C=C(Cl)CCl"] | valid | 0 | opera_vp | opera_vp/VP_QR.csv | 218 | 1 | |
100240 | 79-00-5 | ClCC(Cl)Cl | 1,1,2-Trichloroethane | DTXSID5021380 | DTXCID101380 | ClCC(Cl)Cl | InChI=1S/C2H3Cl3/c3-1-2(4)5/h2H,1H2 | UBOXGVDOUJQMTN-UHFFFAOYSA-N | 0 | 24881 | ENGINEERING SCIENCES DATA UNIT (1976) | 25 | 1.3616995115407908 | 79-00-5 | 1 | 227 | ClCC(Cl)Cl | ClCC(Cl)Cl | ["ClCC(Cl)Cl"] | valid | 0 | opera_vp | opera_vp/VP_QR.csv | 227 | 1 | |
100242 | 79-02-7 | O=CC(Cl)Cl | Dichloroacetaldehyde | DTXSID3021560 | DTXCID901560 | O=CC(Cl)Cl | InChI=1S/C2H2Cl2O/c3-2(4)1-5/h1-2H | NWQWQKUXRJYXFH-UHFFFAOYSA-N | 0 | 24883 | YAWS,CL (1994) | 25 | 1.743500357525855 | 79-02-7 | 1 | 229 | O=CC(Cl)Cl | O=CC(Cl)Cl | ["O=CC(Cl)Cl"] | valid | 0 | opera_vp | opera_vp/VP_QR.csv | 229 | 1 | |
100243 | 79-04-9 | O=C(Cl)CCl | Chloroacetyl chloride | DTXSID4026472 | DTXCID306472 | O=C(Cl)CCl | InChI=1S/C2H2Cl2O/c3-1-2(4)5/h1H2 | VGCXGMAHQTYDJK-UHFFFAOYSA-N | 0 | 24884 | DAUBERT,TE & DANNER,RP (1993) | 25 | 1.401400540781544 | 79-04-9 | 1 | 230 | O=C(Cl)CCl | O=C(Cl)CCl | ["O=C(Cl)CCl"] | valid | 0 | opera_vp | opera_vp/VP_QR.csv | 230 | 1 | |
100247 | 79-09-4 | CCC(O)=O | Propionic acid | DTXSID8025961 | DTXCID505961 | CCC(O)=O | InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5) | XBDQKXXYIPTUBI-UHFFFAOYSA-N | 0 | 24888 | DAUBERT,TE & DANNER,RP (1985) | 25 | 0.547800540834991 | 79-09-4 | 1 | 234 | CCC(O)=O | CCC(=O)O | ["CCC(=O)O"] | valid | 0 | opera_vp | opera_vp/VP_QR.csv | 234 | 1 | |
100251 | 79-16-3 | CNC(C)=O | N-Methylacetamide | DTXSID0047167 | DTXCID8027167 | CNC(C)=O | InChI=1S/C3H7NO/c1-3(5)4-2/h1-2H3,(H,4,5) | OHLUUHNLEMFGTQ-UHFFFAOYSA-N | 0 | 24892 | YAWS,CL (1994) | 23 | -0.35649994851801226 | 79-16-3 | 1 | 238 | CNC(C)=O | CNC(C)=O | ["CNC(C)=O"] | valid | 0 | opera_vp | opera_vp/VP_QR.csv | 238 | 1 | |
100255 | 79-27-6 | BrC(Br)C(Br)Br | 1,1,2,2-Tetrabromoethane | DTXSID1026083 | DTXCID206083 | BrC(Br)C(Br)Br | InChI=1S/C2H2Br4/c3-1(4)2(5)6/h1-2H | QXSZNDIIPUOQMB-UHFFFAOYSA-N | 0 | 24896 | DAUBERT,TE & DANNER,RP (1989) | 25 | -1.699000406013823 | 79-27-6 | 1 | 242 | BrC(Br)C(Br)Br | BrC(Br)C(Br)Br | ["BrC(Br)C(Br)Br"] | valid | 0 | opera_vp | opera_vp/VP_QR.csv | 242 | 1 | |
100258 | 79-34-5 | ClC(Cl)C(Cl)Cl | 1,1,2,2-Tetrachloroethane | DTXSID7021318 | DTXCID201318 | ClC(Cl)C(Cl)Cl | InChI=1S/C2H2Cl4/c3-1(4)2(5)6/h1-2H | QPFMBZIOSGYJDE-UHFFFAOYSA-N | 0 | 24899 | DAUBERT,TE & DANNER,RP (1985) | 25 | 0.664599672085283 | 79-34-5 | 1 | 245 | ClC(Cl)C(Cl)Cl | ClC(Cl)C(Cl)Cl | ["ClC(Cl)C(Cl)Cl"] | valid | 0 | opera_vp | opera_vp/VP_QR.csv | 245 | 1 | |
100262 | 79-40-3 | NC(=S)C(N)=S | Dithiooxamide | DTXSID3020546 | DTXCID10546 | NC(=S)C(N)=S | InChI=1S/C2H4N2S2/c3-1(5)2(4)6/h(H2,3,5)(H2,4,6) | OAEGRYMCJYIXQT-UHFFFAOYSA-N | 0 | 24903 | JONES,AH (1960) | 25 | -5.78439944436655 | 79-40-3 | 1 | 249 | NC(=S)C(N)=S | NC(=S)C(N)=S | ["NC(=S)C(N)=S"] | valid | 0 | opera_vp | opera_vp/VP_QR.csv | 249 | 1 | |
100266 | 79-46-9 | CC(C)[N+]([O-])=O | 2-Nitropropane | DTXSID6020981 | DTXCID80981 | CC(C)[N+]([O-])=O | InChI=1S/C3H7NO2/c1-3(2)4(5)6/h3H,1-2H3 | FGLBSLMDCBOPQK-UHFFFAOYSA-N | 0 | 24907|320048 | DAUBERT,TE & DANNER,RP (1987)|? | 25 | 1.236595729483859 | 79-46-9|? | 1 | 253 | CC(C)[N+]([O-])=O | CC(C)[N+](=O)[O-] | ["CC(C)[N+](=O)[O-]"] | valid | 0 | opera_vp | opera_vp/VP_QR.csv | 253 | 1 | |
100267 | 79-53-8 | O=C(C(F)(F)Cl)C(F)(F)F | 2-Propanone, 1-chloro-1,1,3,3,3-pentafluoro- | DTXSID6073152 | DTXCID0048139 | O=C(C(F)(F)Cl)C(F)(F)F | InChI=1S/C3ClF5O/c4-2(5,6)1(10)3(7,8)9 | OJUUDWYPNQALHZ-UHFFFAOYSA-N | 0 | 24908|356991|356992|356993|356994|356995|364143 | BOUBLIK,T ET AL. (1984)|? | 25 | 3.1554830681332375 | 79-53-8|? | 1 | 254 | O=C(C(F)(F)Cl)C(F)(F)F | O=C(C(F)(F)F)C(F)(F)Cl | ["O=C(C(F)(F)F)C(F)(F)Cl"] | valid | 0 | opera_vp | opera_vp/VP_QR.csv | 254 | 1 | |
100276 | 82-34-8 | [O-][N+](=O)c1cccc2c1C(=O)c1ccccc1C2=O | 1-Nitroanthraquinone | DTXSID3052569 | DTXCID4031142 | [O-][N+](=O)C1C=CC=C2C=1C(=O)C1C=CC=CC=1C2=O | InChI=1S/C14H7NO4/c16-13-8-4-1-2-5-9(8)14(17)12-10(13)6-3-7-11(12)15(18)19/h1-7H | YCANAXVBJKNANM-UHFFFAOYSA-N | 0 | 24917 | BAUGHMAN,GL & PERENICH,TA (1988) | 25 | -8.397899838290313 | 82-34-8 | 1 | 263 | [O-][N+](=O)C1C=CC=C2C=1C(=O)C1C=CC=CC=1C2=O | O=C1c2ccccc2C(=O)c2c1cccc2[N+](=O)[O-] | ["O=C1c2ccccc2C(=O)c2c1cccc2[N+](=O)[O-]"] | valid | 0 | opera_vp | opera_vp/VP_QR.csv | 263 | 1 | |
100281 | 82-68-8 | [O-][N+](=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl | Pentachloronitrobenzene | DTXSID2021105 | DTXCID301105 | [O-][N+](=O)C1C(Cl)=C(Cl)C(Cl)=C(Cl)C=1Cl | InChI=1S/C6Cl5NO2/c7-1-2(8)4(10)6(12(13)14)5(11)3(1)9 | LKPLKUMXSAEKID-UHFFFAOYSA-N | 0 | 24921 | GILE,JD & GILLETT,JW (1979) | 20 | -4.300999596114219 | 82-68-8 | 1 | 267 | [O-][N+](=O)C1C(Cl)=C(Cl)C(Cl)=C(Cl)C=1Cl | O=[N+]([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl | ["O=[N+]([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl"] | valid | 0 | opera_vp | opera_vp/VP_QR.csv | 267 | 1 | |
100306 | 87-65-0 | Oc1c(Cl)cccc1Cl | 2,6-Dichlorophenol | DTXSID2025004 | DTXCID105004 | OC1C(Cl)=CC=CC=1Cl | InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H | HOLHYSJJBXSLMV-UHFFFAOYSA-N | 0 | 24945 | BIDLEMAN,TF & RENBERG,L (1985) | 25 | -1.4815005368461227 | 87-65-0 | 1 | 291 | OC1C(Cl)=CC=CC=1Cl | Oc1c(Cl)cccc1Cl | ["Oc1c(Cl)cccc1Cl"] | valid | 0 | opera_vp | opera_vp/VP_QR.csv | 291 | 1 | |
100314 | 88-18-6 | CC(C)(C)c1ccccc1O | 2-tert-Butylphenol | DTXSID2026525 | DTXCID206525 | CC(C)(C)C1C=CC=CC=1O | InChI=1S/C10H14O/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7,11H,1-3H3 | WJQOZHYUIDYNHM-UHFFFAOYSA-N | 0 | 24953 | PERRY,RH & GREEN,D (1984) | 25 | -1.0457999569861869 | 88-18-6 | 1 | 299 | CC(C)(C)C1C=CC=CC=1O | CC(C)(C)c1ccccc1O | ["CC(C)(C)c1ccccc1O"] | valid | 0 | opera_vp | opera_vp/VP_QR.csv | 299 | 1 | |
100317 | 88-73-3 | [O-][N+](=O)c1ccccc1Cl | 1-Chloro-2-nitrobenzene | DTXSID0020280 | DTXCID80280 | [O-][N+](=O)C1C=CC=CC=1Cl | InChI=1S/C6H4ClNO2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H | BFCFYVKQTRLZHA-UHFFFAOYSA-N | 0 | 24956 | DAUBERT,TE & DANNER,RP (1989) | 25 | -1.7398999781578832 | 88-73-3 | 1 | 302 | [O-][N+](=O)C1C=CC=CC=1Cl | O=[N+]([O-])c1ccccc1Cl | ["O=[N+]([O-])c1ccccc1Cl"] | valid | 0 | opera_vp | opera_vp/VP_QR.csv | 302 | 1 | |
100318 | 88-74-4 | Nc1ccccc1[N+]([O-])=O | 2-Nitroaniline | DTXSID1025726 | DTXCID905726 | NC1=CC=CC=C1[N+]([O-])=O | InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2 | DPJCXCZTLWNFOH-UHFFFAOYSA-N | 0 | 24957 | DAUBERT,TE & DANNER,RP (1989) | 25 | -2.5574998493623182 | 88-74-4 | 1 | 303 | NC1=CC=CC=C1[N+]([O-])=O | Nc1ccccc1[N+](=O)[O-] | ["Nc1ccccc1[N+](=O)[O-]"] | valid | 0 | opera_vp | opera_vp/VP_QR.csv | 303 | 1 | |
100330 | 90-04-0 | COc1ccccc1N | 2-Anisidine | DTXSID5023877 | DTXCID803877 | COC1=CC=CC=C1N | InChI=1S/C7H9NO/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3 | VMPITZXILSNTON-UHFFFAOYSA-N | 0 | 24969 | PERRY,RH & GREEN,D (1984) | 25 | -1.0969002414921427 | 90-04-0 | 1 | 315 | COC1=CC=CC=C1N | COc1ccccc1N | ["COc1ccccc1N"] | valid | 0 | opera_vp | opera_vp/VP_QR.csv | 315 | 1 | |
100353 | 92-24-0 | c1c2cc3ccccc3cc2cc2ccccc21 | Naphthacene | DTXSID4059045 | DTXCID6048751 | C1=C2C=C3C=CC=CC3=CC2=CC2=CC=CC=C21 | InChI=1S/C18H12/c1-2-6-14-10-18-12-16-8-4-3-7-15(16)11-17(18)9-13(14)5-1/h1-12H | IFLREYGFSNHWGE-UHFFFAOYSA-N | 0 | 24992 | OJA,V & SUUBERG,EM (1998) | 25 | -8.603800652904264 | 92-24-0 | 1 | 338 | C1=C2C=C3C=CC=CC3=CC2=CC2=CC=CC=C21 | c1ccc2cc3cc4ccccc4cc3cc2c1 | ["c1ccc2cc3cc4ccccc4cc3cc2c1"] | valid | 0 | opera_vp | opera_vp/VP_QR.csv | 338 | 1 | |
100358 | 92-94-4 | c1cc(ccc1-c1ccccc1)-c1ccccc1 | 1,1':4',1''-Terphenyl | DTXSID6029121 | DTXCID907888 | C1=CC(=CC=C1C1C=CC=CC=1)C1C=CC=CC=1 | InChI=1S/C18H14/c1-3-7-15(8-4-1)17-11-13-18(14-12-17)16-9-5-2-6-10-16/h1-14H | XJKSTNDFUHDPQJ-UHFFFAOYSA-N | 0 | 24997 | LEI,YD ET AL. (2002) | 25 | -7.0 | 92-94-4 | 1 | 343 | C1=CC(=CC=C1C1C=CC=CC=1)C1C=CC=CC=1 | c1ccc(-c2ccc(-c3ccccc3)cc2)cc1 | ["c1ccc(-c2ccc(-c3ccccc3)cc2)cc1"] | valid | 0 | opera_vp | opera_vp/VP_QR.csv | 343 | 1 | |
100360 | 93-08-3 | CC(=O)c1cc2ccccc2cc1 | 2'-Acetonaphthone | DTXSID2041389 | DTXCID0021389 | CC(=O)C1=CC2=CC=CC=C2C=C1 | InChI=1S/C12H10O/c1-9(13)11-7-6-10-4-2-3-5-12(10)8-11/h2-8H,1H3 | XSAYZAUNJMRRIR-UHFFFAOYSA-N | 0 | 24999 | PERRY,RH & GREEN,D (1984) | 25 | -3.214199815431743 | 93-08-3 | 1 | 345 | CC(=O)C1=CC2=CC=CC=C2C=C1 | CC(=O)c1ccc2ccccc2c1 | ["CC(=O)c1ccc2ccccc2c1"] | valid | 0 | opera_vp | opera_vp/VP_QR.csv | 345 | 1 | |
100365 | 93-53-8 | CC(C=O)c1ccccc1 | Hydratropaldehyde | DTXSID0052629 | DTXCID1031202 | CC(C=O)C1C=CC=CC=1 | InChI=1S/C9H10O/c1-8(7-10)9-5-3-2-4-6-9/h2-8H,1H3 | IQVAERDLDAZARL-UHFFFAOYSA-N | 0 | 25004 | STEELE,WV ET AL. (2002A) | 25 | -0.5685992419607897 | 93-53-8 | 1 | 350 | CC(C=O)C1C=CC=CC=1 | CC(C=O)c1ccccc1 | ["CC(C=O)c1ccccc1"] | valid | 0 | opera_vp | opera_vp/VP_QR.csv | 350 | 1 | |
100366 | 93-55-0 | CCC(=O)c1ccccc1 | 1-Phenylpropan-1-one | DTXSID2044470 | DTXCID0024470 | CCC(=O)C1C=CC=CC=1 | InChI=1S/C9H10O/c1-2-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3 | KRIOVPPHQSLHCZ-UHFFFAOYSA-N | 0 | 25005 | PERRY,RH & GREEN,D (1984) | 25 | -0.7695996201294265 | 93-55-0 | 1 | 351 | CCC(=O)C1C=CC=CC=1 | CCC(=O)c1ccccc1 | ["CCC(=O)c1ccccc1"] | valid | 0 | opera_vp | opera_vp/VP_QR.csv | 351 | 1 | |
100369 | 93-76-5 | OC(=O)COc1cc(Cl)c(Cl)cc1Cl | 2,4,5-Trichlorophenoxyacetic acid | DTXSID5021388 | DTXCID301388 | OC(=O)COC1C=C(Cl)C(Cl)=CC=1Cl | InChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13) | SMYMJHWAQXWPDB-UHFFFAOYSA-N | 0 | 25008 | RIEDERER,M (1990) | 20 | -4.426000002600723 | 93-76-5 | 1 | 354 | OC(=O)COC1C=C(Cl)C(Cl)=CC=1Cl | O=C(O)COc1cc(Cl)c(Cl)cc1Cl | ["O=C(O)COc1cc(Cl)c(Cl)cc1Cl"] | valid | 0 | opera_vp | opera_vp/VP_QR.csv | 354 | 1 | |
100372 | 93-97-0 | O=C(OC(=O)c1ccccc1)c1ccccc1 | Benzoic anhydride | DTXSID1029122 | DTXCID509122 | O=C(OC(=O)C1C=CC=CC=1)C1C=CC=CC=1 | InChI=1S/C14H10O3/c15-13(11-7-3-1-4-8-11)17-14(16)12-9-5-2-6-10-12/h1-10H | CHIHQLCVLOXUJW-UHFFFAOYSA-N | 0 | 25011 | PERRY,RH & GREEN,D (1984) | 25 | -3.929201398664836 | 93-97-0 | 1 | 357 | O=C(OC(=O)C1C=CC=CC=1)C1C=CC=CC=1 | O=C(OC(=O)c1ccccc1)c1ccccc1 | ["O=C(OC(=O)c1ccccc1)c1ccccc1"] | valid | 0 | opera_vp | opera_vp/VP_QR.csv | 357 | 1 | |
100377 | 94-74-6 | Cc1cc(Cl)ccc1OCC(O)=O | MCPA | DTXSID4024195 | DTXCID304195 | CC1C=C(Cl)C=CC=1OCC(O)=O | InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12) | WHKUVVPPKQRRBV-UHFFFAOYSA-N | 0 | 25016 | WOODROW,JE ET AL. (1990) | 25 | -5.229100144991003 | 94-74-6 | 1 | 362 | CC1C=C(Cl)C=CC=1OCC(O)=O | Cc1cc(Cl)ccc1OCC(=O)O | ["Cc1cc(Cl)ccc1OCC(=O)O"] | valid | 0 | opera_vp | opera_vp/VP_QR.csv | 362 | 1 | |
100382 | 94-99-5 | ClCc1ccc(Cl)cc1Cl | 2,4-Dichloro-1-(chloromethyl)benzene | DTXSID9045005 | DTXCID7025005 | ClCC1=CC=C(Cl)C=C1Cl | InChI=1S/C7H5Cl3/c8-4-5-1-2-6(9)3-7(5)10/h1-3H,4H2 | IRSVDHPYXFLLDS-UHFFFAOYSA-N | 0 | 25021 | DYKYJ,J & VANKO,A (1970) | 25 | -1.485599693429048 | 94-99-5 | 1 | 367 | ClCC1=CC=C(Cl)C=C1Cl | ClCc1ccc(Cl)cc1Cl | ["ClCc1ccc(Cl)cc1Cl"] | valid | 0 | opera_vp | opera_vp/VP_QR.csv | 367 | 1 | |
100392 | 95-51-2 | Nc1ccccc1Cl | 2-Chloroaniline | DTXSID2021810 | DTXCID001810 | NC1C=CC=CC=1Cl | InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2 | AKCRQHGQIJBRMN-UHFFFAOYSA-N | 0 | 25031 | DAUBERT,TE & DANNER,RP (1989) | 25 | -0.6903996381201201 | 95-51-2 | 1 | 377 | NC1C=CC=CC=1Cl | Nc1ccccc1Cl | ["Nc1ccccc1Cl"] | valid | 0 | opera_vp | opera_vp/VP_QR.csv | 377 | 1 | |
100396 | 95-57-8 | Oc1ccccc1Cl | 2-Chlorophenol | DTXSID5021544 | DTXCID901544 | OC1=CC=CC=C1Cl | InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H | ISPYQTSUDJAMAB-UHFFFAOYSA-N | 0 | 25035 | DAUBERT,TE & DANNER,RP (1991) | 25 | 0.4030999217395316 | 95-57-8 | 1 | 381 | OC1=CC=CC=C1Cl | Oc1ccccc1Cl | ["Oc1ccccc1Cl"] | valid | 0 | opera_vp | opera_vp/VP_QR.csv | 381 | 1 | |
100397 | 95-63-6 | Cc1cc(C)c(C)cc1 | 1,2,4-Trimethylbenzene | DTXSID6021402 | DTXCID701402 | CC1=CC(C)=C(C)C=C1 | InChI=1S/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H3 | GWHJZXXIDMPWGX-UHFFFAOYSA-N | 0 | 25036 | CHAO,J ET AL. (1983) | 25 | 0.32220068171441296 | 95-63-6 | 1 | 382 | CC1=CC(C)=C(C)C=C1 | Cc1ccc(C)c(C)c1 | ["Cc1ccc(C)c(C)c1"] | valid | 0 | opera_vp | opera_vp/VP_QR.csv | 382 | 1 | |
100402 | 95-75-0 | Cc1cc(Cl)c(Cl)cc1 | 3,4-Dichlorotoluene | DTXSID2021814 | DTXCID601814 | CC1=CC(Cl)=C(Cl)C=C1 | InChI=1S/C7H6Cl2/c1-5-2-3-6(8)7(9)4-5/h2-4H,1H3 | WYUIWKFIFOJVKW-UHFFFAOYSA-N | 0 | 25041 | RIDDICK,JA ET AL. (1986) | 25 | -0.5017004760515892 | 95-75-0 | 1 | 387 | CC1=CC(Cl)=C(Cl)C=C1 | Cc1ccc(Cl)c(Cl)c1 | ["Cc1ccc(Cl)c(Cl)c1"] | valid | 0 | opera_vp | opera_vp/VP_QR.csv | 387 | 1 | |
100416 | 96-18-4 | ClC(CCl)CCl | 1,2,3-Trichloropropane | DTXSID9021390 | DTXCID401390 | ClC(CCl)CCl | InChI=1S/C3H5Cl3/c4-1-3(6)2-5/h3H,1-2H2 | CFXQEHVMCRXUSD-UHFFFAOYSA-N | 0 | 25055 | DAUBERT,TE & DANNER,RP (1989) | 25 | 0.5670004724912147 | 96-18-4 | 1 | 401 | ClC(CCl)CCl | ClCC(Cl)CCl | ["ClCC(Cl)CCl"] | valid | 0 | opera_vp | opera_vp/VP_QR.csv | 401 | 1 | |
100426 | 96-47-9 | CC1CCCO1 | 2-Methyltetrahydrofuran | DTXSID9030258 | DTXCID7010258 | CC1CCCO1 | InChI=1S/C5H10O/c1-5-3-2-4-6-5/h5H,2-4H2,1H3 | JWUJQDFVADABEY-UHFFFAOYSA-N | 0 | 25065 | CABANI,S ET AL. (1971A) | 25 | 1.9882998189103895 | 96-47-9 | 1 | 411 | CC1CCCO1 | CC1CCCO1 | ["CC1CCCO1"] | valid | 0 | opera_vp | opera_vp/VP_QR.csv | 411 | 1 | |
100430 | 96-64-0 | CC(OP(C)(=O)F)C(C)(C)C | Pinacolyl methylphosphonofluoridate | DTXSID2031906 | DTXCID0011906 | CC(OP(C)(=O)F)C(C)(C)C | InChI=1S/C7H16FO2P/c1-6(7(2,3)4)10-11(5,8)9/h6H,1-5H3 | GRXKLBBBQUKJJZ-UHFFFAOYSA-N | 0 | 25069 | BENNETT,SR ET AL. (1984) | 25 | -0.39789983829031306 | 96-64-0 | 1 | 415 | CC(OP(C)(=O)F)C(C)(C)C | CC(OP(C)(=O)F)C(C)(C)C | ["CC(OP(C)(=O)F)C(C)(C)C"] | valid | 0 | opera_vp | opera_vp/VP_QR.csv | 415 | 1 | |
100433 | 96-80-0 | CC(C)N(CCO)C(C)C | 2-(Diisopropylamino)ethanol | DTXSID6021822 | DTXCID101822 | CC(C)N(CCO)C(C)C | InChI=1S/C8H19NO/c1-7(2)9(5-6-10)8(3)4/h7-8,10H,5-6H2,1-4H3 | ZYWUVGFIXPNBDL-UHFFFAOYSA-N | 0 | 25072 | HAWLEY,GG (1981) | 20 | -1.0969002414921427 | 96-80-0 | 1 | 418 | CC(C)N(CCO)C(C)C | CC(C)N(CCO)C(C)C | ["CC(C)N(CCO)C(C)C"] | valid | 0 | opera_vp | opera_vp/VP_QR.csv | 418 | 1 | |
100434 | 97-00-7 | [O-][N+](=O)c1cc(ccc1Cl)[N+]([O-])=O | 1-Chloro-2,4-dinitrobenzene | DTXSID6020278 | DTXCID00278 | [O-][N+](=O)C1C=C(C=CC=1Cl)[N+]([O-])=O | InChI=1S/C6H3ClN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H | VYZAHLCBVHPDDF-UHFFFAOYSA-N | 0 | 25073 | DAUBERT,TE & DANNER,RP (1991) | 25 | -4.071099982871214 | 97-00-7 | 1 | 419 | [O-][N+](=O)C1C=C(C=CC=1Cl)[N+]([O-])=O | O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1 | ["O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1"] | valid | 0 | opera_vp | opera_vp/VP_QR.csv | 419 | 1 | |
100440 | 97-62-1 | CCOC(=O)C(C)C | Ethyl isobutyrate | DTXSID7047728 | DTXCID6027717 | CCOC(=O)C(C)C | InChI=1S/C6H12O2/c1-4-8-6(7)5(2)3/h5H,4H2,1-3H3 | WDAXFOBOLVPGLV-UHFFFAOYSA-N | 0 | 25077 | DAUBERT,TE & DANNER,RP (1989) | 25 | 1.4047995188576539 | 97-62-1 | 1 | 423 | CCOC(=O)C(C)C | CCOC(=O)C(C)C | ["CCOC(=O)C(C)C"] | valid | 0 | opera_vp | opera_vp/VP_QR.csv | 423 | 1 | |
100443 | 97-85-8 | CC(C)C(=O)OCC(C)C | Isobutyl isobutyrate | DTXSID6026612 | DTXCID906612 | CC(C)C(=O)OCC(C)C | InChI=1S/C8H16O2/c1-6(2)5-10-8(9)7(3)4/h6-7H,5H2,1-4H3 | RXGUIWHIADMCFC-UHFFFAOYSA-N | 0 | 25080 | DAUBERT,TE & DANNER,RP (1989) | 25 | 0.6364999320613767 | 97-85-8 | 1 | 426 | CC(C)C(=O)OCC(C)C | CC(C)COC(=O)C(C)C | ["CC(C)COC(=O)C(C)C"] | valid | 0 | opera_vp | opera_vp/VP_QR.csv | 426 | 1 | |
100453 | 98-08-8 | FC(F)(F)c1ccccc1 | Benzotrifluoride | DTXSID2024589 | DTXCID404589 | FC(F)(F)C1C=CC=CC=1 | InChI=1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H | GETTZEONDQJALK-UHFFFAOYSA-N | 0 | 25089|357015|357016|357017|357018|357019|364144 | DAUBERT,TE & DANNER,RP (1989)|? | 25 | 1.588589634886076 | 98-08-8|? | 1 | 435 | FC(F)(F)C1C=CC=CC=1 | FC(F)(F)c1ccccc1 | ["FC(F)(F)c1ccccc1"] | valid | 0 | opera_vp | opera_vp/VP_QR.csv | 435 | 1 | |
100459 | 98-54-4 | CC(C)(C)c1ccc(O)cc1 | 4-tert-Butylphenol | DTXSID1020221 | DTXCID90221 | CC(C)(C)C1C=CC(O)=CC=1 | InChI=1S/C10H14O/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3 | QHPQWRBYOIRBIT-UHFFFAOYSA-N | 0 | 25095 | CHAO,J ET AL. (1983) | 25 | -1.4194000118410193 | 98-54-4 | 1 | 441 | CC(C)(C)C1C=CC(O)=CC=1 | CC(C)(C)c1ccc(O)cc1 | ["CC(C)(C)c1ccc(O)cc1"] | valid | 0 | opera_vp | opera_vp/VP_QR.csv | 441 | 1 | |
100460 | 98-55-5 | CC1CCC(CC=1)C(C)(C)O | alpha-Terpineol | DTXSID5026625 | DTXCID406625 | CC1CCC(CC=1)C(C)(C)O | InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3 | WUOACPNHFRMFPN-UHFFFAOYSA-N | 0 | 25096 | LI,J & PERDUE,EM (1995) | 24 | -1.373699675806159 | 98-55-5 | 1 | 442 | CC1CCC(CC=1)C(C)(C)O | CC1=CCC(C(C)(C)O)CC1 | ["CC1=CCC(C(C)(C)O)CC1"] | valid | 0 | opera_vp | opera_vp/VP_QR.csv | 442 | 1 | |
100477 | 99-62-7 | CC(C)c1cc(ccc1)C(C)C | 1,3-Diisopropylbenzene | DTXSID8026640 | DTXCID006640 | CC(C)C1C=C(C=CC=1)C(C)C | InChI=1S/C12H18/c1-9(2)11-6-5-7-12(8-11)10(3)4/h5-10H,1-4H3 | UNEATYXSUBPPKP-UHFFFAOYSA-N | 0 | 25113 | DAUBERT,TE & DANNER,RP (1989) | 25 | -0.40559971416834095 | 99-62-7 | 1 | 458 | CC(C)C1C=C(C=CC=1)C(C)C | CC(C)c1cccc(C(C)C)c1 | ["CC(C)c1cccc(C(C)C)c1"] | valid | 0 | opera_vp | opera_vp/VP_QR.csv | 458 | 1 | |
100480 | 99-82-1 | CC(C)C1CCC(C)CC1 | p-Menthane | DTXSID9025530 | DTXCID405530 | CC(C)C1CCC(C)CC1 | InChI=1S/C10H20/c1-8(2)10-6-4-9(3)5-7-10/h8-10H,4-7H2,1-3H3 | CFJYNSNXFXLKNS-UHFFFAOYSA-N | 0 | 25116 | PERRY,RH & GREEN,D (1984) | 25 | 0.42970061364516254 | 99-82-1 | 1 | 461 | CC(C)C1CCC(C)CC1 | CC1CCC(C(C)C)CC1 | ["CC1CCC(C(C)C)CC1"] | valid | 0 | opera_vp | opera_vp/VP_QR.csv | 461 | 1 | |
100481 | 99-83-2 | CC(C)C1CC=C(C)C=C1 | alpha-Phellandrene | DTXSID4047593 | DTXCID2027593 | CC(C)C1CC=C(C)C=C1 | InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4-6,8,10H,7H2,1-3H3 | OGLDWXZKYODSOB-UHFFFAOYSA-N | 0 | 25117 | PERRY,RH & GREEN,D (1984) | 25 | 0.1471010054503894 | 99-83-2 | 1 | 462 | CC(C)C1CC=C(C)C=C1 | CC1=CCC(C(C)C)C=C1 | ["CC1=CCC(C(C)C)C=C1"] | valid | 0 | opera_vp | opera_vp/VP_QR.csv | 462 | 1 | |
100484 | 99-88-7 | CC(C)c1ccc(N)cc1 | Cumidine | DTXSID20243932 | DTXCID50166423 | CC(C)C1C=CC(N)=CC=1 | InChI=1S/C9H13N/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,10H2,1-2H3 | LRTFPLFDLJYEKT-UHFFFAOYSA-N | 0 | 25120 | CHAO,J ET AL. (1983) | 25 | -1.0784997649522565 | 99-88-7 | 1 | 465 | CC(C)C1C=CC(N)=CC=1 | CC(C)c1ccc(N)cc1 | ["CC(C)c1ccc(N)cc1"] | valid | 0 | opera_vp | opera_vp/VP_QR.csv | 465 | 1 | |
100485 | 99-89-8 | CC(C)c1ccc(O)cc1 | 4-Isopropylphenol | DTXSID5042299 | DTXCID3022299 | CC(C)C1C=CC(O)=CC=1 | InChI=1S/C9H12O/c1-7(2)8-3-5-9(10)6-4-8/h3-7,10H,1-2H3 | YQUQWHNMBPIWGK-UHFFFAOYSA-N | 0 | 25121 | CHAO,J ET AL. (1983) | 25 | -1.344600298440028 | 99-89-8 | 1 | 466 | CC(C)C1C=CC(O)=CC=1 | CC(C)c1ccc(O)cc1 | ["CC(C)c1ccc(O)cc1"] | valid | 0 | opera_vp | opera_vp/VP_QR.csv | 466 | 1 | |
100488 | 99-97-8 | Cc1ccc(cc1)N(C)C | N,N,4-Trimethylaniline | DTXSID0021832 | DTXCID401832 | CC1C=CC(=CC=1)N(C)C | InChI=1S/C9H13N/c1-8-4-6-9(7-5-8)10(2)3/h4-7H,1-3H3 | GYVGXEWAOAAJEU-UHFFFAOYSA-N | 0 | 25124 | CHAO,J ET AL. (1983) | 25 | -0.7500999983414777 | 99-97-8 | 1 | 469 | CC1C=CC(=CC=1)N(C)C | Cc1ccc(N(C)C)cc1 | ["Cc1ccc(N(C)C)cc1"] | valid | 0 | opera_vp | opera_vp/VP_QR.csv | 469 | 1 | |
100491 | 100-01-6 | Nc1ccc(cc1)[N+]([O-])=O | 4-Nitroaniline | DTXSID8020961 | DTXCID40961 | NC1=CC=C(C=C1)[N+]([O-])=O | InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2 | TYMLOMAKGOJONV-UHFFFAOYSA-N | 0 | 25127 | FERRO,D & PIACENTE,V (1985) | 25 | -5.49490023988286 | 100-01-6 | 1 | 472 | NC1=CC=C(C=C1)[N+]([O-])=O | Nc1ccc([N+](=O)[O-])cc1 | ["Nc1ccc([N+](=O)[O-])cc1"] | valid | 0 | opera_vp | opera_vp/VP_QR.csv | 472 | 1 | |
100500 | 100-40-3 | C=CC1CC=CCC1 | 4-Vinylcyclohexene | DTXSID3021437 | DTXCID601437 | C=CC1CC=CCC1 | InChI=1S/C8H12/c1-2-8-6-4-3-5-7-8/h2-4,8H,1,5-7H2 | BBDKZWKEPDTENS-UHFFFAOYSA-N | 0 | 25136 | DAUBERT,TE & DANNER,RP (1989) | 25 | 1.1962010643422096 | 100-40-3 | 1 | 481 | C=CC1CC=CCC1 | C=CC1CC=CCC1 | ["C=CC1CC=CCC1"] | valid | 0 | opera_vp | opera_vp/VP_QR.csv | 481 | 1 | |
100503 | 100-43-6 | C=Cc1cc[n]cc1 | 4-Vinylpyridine | DTXSID0051499 | DTXCID4030047 | C=CC1C=CN=CC=1 | InChI=1S/C7H7N/c1-2-7-3-5-8-6-4-7/h2-6H,1H2 | KFDVPJUYSDEJTH-UHFFFAOYSA-N | 0 | 25139 | WEAST,RC ET AL. (1985); DEAN,JA (1985) | 25 | 0.2304003798705735 | 100-43-6 | 1 | 484 | C=CC1C=CN=CC=1 | C=Cc1ccncc1 | ["C=Cc1ccncc1"] | valid | 0 | opera_vp | opera_vp/VP_QR.csv | 484 | 1 |
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OPERA vapor pressures
OPERA experimental endpoint data for vapor pressures. 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_vp", "000_VP_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_VP_QR |
train, test | 2,819 | LogVP (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 2,819 SMILES were read with RDKit.
- 14.6% undefined stereo: 14.6% of molecules have a stereocenter whose configuration is not given, so mirror-image forms cannot be told apart.
- 2,815 labeled molecules: 2,815 molecules have a label.
- source split: train / test: The source divides the data into train (2,032 rows), test (679 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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