Datasets:
ChemID stringlengths 6 6 | CAS stringlengths 7 30 | Original_SMILES stringlengths 1 90 | preferred_name stringlengths 0 55 | dsstox_substance_id stringlengths 13 42 | dsstox_compound_id stringlengths 0 41 | qc_level stringclasses 6
values | Canonical_QSARr stringlengths 1 90 | InChI_Code_QSARr stringlengths 17 128 | InChI Key_QSARr stringlengths 27 27 | Salt_Solvent stringclasses 1
value | Salt_Solvent_ID stringclasses 1
value | MPID stringlengths 5 17 | OH Reference stringlengths 0 41 | OH stringlengths 7 22 | OH Temperature stringclasses 7
values | LogOH stringlengths 15 19 | Tr_1_Tst_0 stringclasses 1
value | source_sdf_record stringlengths 1 3 | SMILES_original stringlengths 1 90 | SMILES_canonical stringlengths 1 90 | structure_key stringlengths 5 94 | 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 1 692 | observation_count int64 1 1 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
100006 | 60-29-7 | CCOCC | Diethyl ether | DTXSID3021720 | DTXCID101720 | DSSTox_Low | CCOCC | InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3 | RTZKZFJDLAIYFH-UHFFFAOYSA-N | 0 | 98576 | ATKINSON,R (1994) | 1.31E-11 | 25.0 | -10.882728704344215 | 1 | 5 | CCOCC | CCOCC | ["CCOCC"] | valid | 0 | opera_aoh | opera_aoh/AOH_QR.csv | 5 | 1 | |
100007 | 60-34-4 | CNN | Methylhydrazine | DTXSID4020874 | DTXCID40874 | DSSTox_Low | CNN | InChI=1S/CH6N2/c1-3-2/h3H,2H2,1H3 | HDZGCSFEDULWCS-UHFFFAOYSA-N | 0 | 98577 | ATKINSON,R (1989) | 6.500000000000002E-11 | 25.0 | -10.187086643357139 | 1 | 6 | CNN | CNN | ["CNN"] | valid | 0 | opera_aoh | opera_aoh/AOH_QR.csv | 6 | 1 | |
100014 | 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 | 98584 | PAPAGNI,C ET AL. (2000) | 3.17E-11 | 23.0 | -10.498940737782242 | 1 | 13 | CCCCCC=O | CCCCCC=O | ["CCCCCC=O"] | valid | 0 | opera_aoh | opera_aoh/AOH_QR.csv | 13 | 1 | |
100027 | 74-84-0 | CC | Ethane | DTXSID6026377 | DTXCID106377 | DSSTox_Low | CC | InChI=1S/C2H6/c1-2/h1-2H3 | OTMSDBZUPAUEDD-UHFFFAOYSA-N | 0 | 98597 | ATKINSON,R (1989) | 2.68E-13 | 25.0 | -12.571865205971198 | 1 | 26 | CC | CC | ["CC"] | valid | 0 | opera_aoh | opera_aoh/AOH_QR.csv | 26 | 1 | |
100030 | 74-87-3 | CCl | Chloromethane | DTXSID0021541 | DTXCID701541 | DSSTox_Low | CCl | InChI=1S/CH3Cl/c1-2/h1H3 | NEHMKBQYUWJMIP-UHFFFAOYSA-N | 0 | 98600 | ATKINSON,R (1989) | 4.359999999999999E-14 | 25.0 | -13.360513510731414 | 1 | 29 | CCl | CCl | ["CCl"] | valid | 0 | opera_aoh | opera_aoh/AOH_QR.csv | 29 | 1 | |
100033 | 74-90-8 | C#N | Hydrogen cyanide | DTXSID9024148 | DTXCID004148 | DSSTox_Low | C#N | InChI=1S/CHN/c1-2/h1H | LELOWRISYMNNSU-UHFFFAOYSA-N | 0 | 98603 | ATKINSON,R (1989) | 3.000000000000001E-14 | 25.0 | -13.522878745280323 | 1 | 32 | C#N | C#N | ["C#N"] | valid | 0 | opera_aoh | opera_aoh/AOH_QR.csv | 32 | 1 | |
100034 | 74-93-1 | CS | Methanethiol | DTXSID5026382 | DTXCID406382 | DSSTox_Low | CS | InChI=1S/CH4S/c1-2/h2H,1H3 | LSDPWZHWYPCBBB-UHFFFAOYSA-N | 0 | 98604 | ATKINSON,R (1989) | 3.29E-11 | 25.0 | -10.482804102050016 | 1 | 33 | CS | CS | ["CS"] | valid | 0 | opera_aoh | opera_aoh/AOH_QR.csv | 33 | 1 | |
100037 | 74-97-5 | ClCBr | Bromochloromethane | DTXSID4021503 | DTXCID301503 | DSSTox_Low | ClCBr | InChI=1S/CH2BrCl/c2-1-3/h1H2 | JPOXNPPZZKNXOV-UHFFFAOYSA-N | 0 | 98607 | DEMORE,WB (1996) | 8.8E-14 | 25.0 | -13.055517327849838 | 1 | 36 | ClCBr | ClCBr | ["ClCBr"] | valid | 0 | opera_aoh | opera_aoh/AOH_QR.csv | 36 | 1 | |
100039 | 74-99-7 | CC#C | 1-Propyne | DTXSID0026387 | DTXCID406387 | DSSTox_Low | CC#C | InChI=1S/C3H4/c1-3-2/h1H,2H3 | MWWATHDPGQKSAR-UHFFFAOYSA-N | 0 | 98609 | ATKINSON,R (1989) | 5.9E-12 | 25.0 | -11.229147988357866 | 1 | 38 | CC#C | C#CC | ["C#CC"] | valid | 0 | opera_aoh | opera_aoh/AOH_QR.csv | 38 | 1 | |
100041 | 75-01-4 | C=CCl | Vinyl chloride | DTXSID8021434 | DTXCID401434 | DSSTox_Low | C=CCl | InChI=1S/C2H3Cl/c1-2-3/h2H,1H2 | BZHJMEDXRYGGRV-UHFFFAOYSA-N | 0 | 98611 | KWOK,ESC & ATKINSON,R (1994) | 6.959999999999999E-12 | 25.0 | -11.157390760389427 | 1 | 40 | C=CCl | C=CCl | ["C=CCl"] | valid | 0 | opera_aoh | opera_aoh/AOH_QR.csv | 40 | 1 | |
100043 | 75-04-7 | CCN | Ethanamine | DTXSID8025678 | DTXCID005678 | DSSTox_Low | CCN | InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3 | QUSNBJAOOMFDIB-UHFFFAOYSA-N | 0 | 98613 | ATKINSON,R (1989) | 2.77E-11 | 27.0 | -10.55752023093557 | 1 | 42 | CCN | CCN | ["CCN"] | valid | 0 | opera_aoh | opera_aoh/AOH_QR.csv | 42 | 1 | |
100051 | 75-18-3 | CSC | Dimethyl sulfide | DTXSID9026398 | DTXCID106398 | DSSTox_Low | CSC | InChI=1S/C2H6S/c1-3-2/h1-2H3 | QMMFVYPAHWMCMS-UHFFFAOYSA-N | 0 | 98619 | ATKINSON,R (1994) | 4.82E-12 | 25.0 | -11.316952961761134 | 1 | 48 | CSC | CSC | ["CSC"] | valid | 0 | opera_aoh | opera_aoh/AOH_QR.csv | 48 | 1 | |
100058 | 75-33-2 | CC(C)S | Isopropyl mercaptan | DTXSID1025481 | DTXCID105481 | DSSTox_Low | CC(C)S | InChI=1S/C3H8S/c1-3(2)4/h3-4H,1-2H3 | KJRCEJOSASVSRA-UHFFFAOYSA-N | 0 | 98625 | ATKINSON,R (1989) | 4.2E-11 | 25.0 | -10.376750709602106 | 1 | 54 | CC(C)S | CC(C)S | ["CC(C)S"] | valid | 0 | opera_aoh | opera_aoh/AOH_QR.csv | 54 | 1 | |
100059 | 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 | 98626 | KWOK,ESC & ATKINSON,R (1994) | 2.74E-13 | 25.0 | -12.562249437179604 | 1 | 55 | CC(Cl)Cl | CC(Cl)Cl | ["CC(Cl)Cl"] | valid | 0 | opera_aoh | opera_aoh/AOH_QR.csv | 55 | 1 | |
100064 | 75-43-4 | FC(Cl)Cl | Dichlorofluoromethane | DTXSID7052498 | DTXCID8031071 | DSSTox_Low | FC(Cl)Cl | InChI=1S/CHCl2F/c2-1(3)4/h1H | UMNKXPULIDJLSU-UHFFFAOYSA-N | 0 | 98631 | ATKINSON,R (1989) | 3.03E-14 | 25.0 | -13.51855737149771 | 1 | 60 | FC(Cl)Cl | FC(Cl)Cl | ["FC(Cl)Cl"] | valid | 0 | opera_aoh | opera_aoh/AOH_QR.csv | 60 | 1 | |
100071 | 75-56-9 | CC1CO1 | 1,2-Propylene oxide | DTXSID5021207 | DTXCID301207 | DSSTox_High | CC1CO1 | InChI=1S/C3H6O/c1-3-2-4-3/h3H,2H2,1H3 | GOOHAUXETOMSMM-UHFFFAOYSA-N | 0 | 98637 | ATKINSON,R (1989) | 5.2E-13 | 25.0 | -12.283996656365193 | 1 | 66 | CC1CO1 | CC1CO1 | ["CC1CO1"] | valid | 0 | opera_aoh | opera_aoh/AOH_QR.csv | 66 | 1 | |
100076 | 75-66-1 | CC(C)(C)S | 2-Methyl-2-propanethiol | DTXSID0026418 | DTXCID906418 | DSSTox_Low | CC(C)(C)S | InChI=1S/C4H10S/c1-4(2,3)5/h5H,1-3H3 | WMXCDAVJEZZYLT-UHFFFAOYSA-N | 0 | 98642 | ATKINSON,R (1989) | 3.31E-11 | 25.0 | -10.480172006224267 | 1 | 71 | CC(C)(C)S | CC(C)(C)S | ["CC(C)(C)S"] | valid | 0 | opera_aoh | opera_aoh/AOH_QR.csv | 71 | 1 | |
100078 | 75-69-4 | FC(Cl)(Cl)Cl | Trichlorofluoromethane | DTXSID5021384 | DTXCID701384 | DSSTox_Low | FC(Cl)(Cl)Cl | InChI=1S/CCl3F/c2-1(3,4)5 | CYRMSUTZVYGINF-UHFFFAOYSA-N | 0 | 98644 | ATKINSON,R (1994);<5E-16 | 5.0E-16 | 25.0 | -15.301029995663967 | 1 | 73 | FC(Cl)(Cl)Cl | FC(Cl)(Cl)Cl | ["FC(Cl)(Cl)Cl"] | valid | 0 | opera_aoh | opera_aoh/AOH_QR.csv | 73 | 1 | |
100083 | 75-76-3 | C[Si](C)(C)C | Tetramethylsilane | DTXSID9026423 | DTXCID206423 | DSSTox_Low | C[Si](C)(C)C | InChI=1S/C4H12Si/c1-5(2,3)4/h1-4H3 | CZDYPVPMEAXLPK-UHFFFAOYSA-N | 0 | 98648 | ATKINSON,R (1991) | 1.0E-12 | 24.0 | -11.999999999999979 | 1 | 77 | C[Si](C)(C)C | C[Si](C)(C)C | ["C[Si](C)(C)C"] | valid | 0 | opera_aoh | opera_aoh/AOH_QR.csv | 77 | 1 | |
100088 | 75-89-8 | OCC(F)(F)F | 2,2,2-Trifluoroethanol | DTXSID0021751 | DTXCID401751 | DSSTox_Low | OCC(F)(F)F | InChI=1S/C2H3F3O/c3-2(4,5)1-6/h6H,1H2 | RHQDFWAXVIIEBN-UHFFFAOYSA-N | 0 | 98653 | ATKINSON,R (1989) | 9.549999999999997E-14 | 25.0 | -13.019996628416251 | 1 | 82 | OCC(F)(F)F | OCC(F)(F)F | ["OCC(F)(F)F"] | valid | 0 | opera_aoh | opera_aoh/AOH_QR.csv | 82 | 1 | |
100102 | 78-86-4 | CCC(C)Cl | 2-Chlorobutane | DTXSID9023966 | DTXCID303966 | DSSTox_Low | CCC(C)Cl | InChI=1S/C4H9Cl/c1-3-4(2)5/h4H,3H2,1-2H3 | BSPCSKHALVHRSR-UHFFFAOYSA-N | 0 | 98666 | MILL,T ET AL. (1982) | 2.3E-12 | 25.0 | -11.638272163982387 | 1 | 95 | CCC(C)Cl | CCC(C)Cl | ["CCC(C)Cl"] | valid | 0 | opera_aoh | opera_aoh/AOH_QR.csv | 95 | 1 | |
100108 | 79-01-6 | ClC=C(Cl)Cl | Trichloroethylene | DTXSID0021383 | DTXCID901382 | DSSTox_Low | ClC=C(Cl)Cl | InChI=1S/C2HCl3/c3-1-2(4)5/h1H | XSTXAVWGXDQKEL-UHFFFAOYSA-N | 0 | 98672 | ATKINSON,R (1989) | 2.36E-12 | 25.0 | -11.627087997029879 | 1 | 101 | ClC=C(Cl)Cl | ClC=C(Cl)Cl | ["ClC=C(Cl)Cl"] | valid | 0 | opera_aoh | opera_aoh/AOH_QR.csv | 101 | 1 | |
100109 | 79-02-7 | O=CC(Cl)Cl | Dichloroacetaldehyde | DTXSID3021560 | DTXCID901560 | DSSTox_Low | O=CC(Cl)Cl | InChI=1S/C2H2Cl2O/c3-2(4)1-5/h1-2H | NWQWQKUXRJYXFH-UHFFFAOYSA-N | 0 | 98673 | SCOLLARD,DJ ET AL. (1993) | 2.3E-12 | 25.0 | -11.638272163982387 | 1 | 102 | O=CC(Cl)Cl | O=CC(Cl)Cl | ["O=CC(Cl)Cl"] | valid | 0 | opera_aoh | opera_aoh/AOH_QR.csv | 102 | 1 | |
100112 | 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 | 98676 | ATKINSON,R (1989) | 3.41E-13 | 23.0 | -12.467245621007516 | 1 | 105 | COC(C)=O | COC(C)=O | ["COC(C)=O"] | valid | 0 | opera_aoh | opera_aoh/AOH_QR.csv | 105 | 1 | |
100121 | 80-56-8 | CC1=CCC2CC1C2(C)C | alpha-Pinene | DTXSID4026501 | DTXCID006501 | DSSTox_Low | CC1=CCC2CC1C2(C)C | InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3 | GRWFGVWFFZKLTI-UHFFFAOYSA-N | 0 | 98685 | KWOK,ESC & ATKINSON,R (1994) | 5.369999999999999E-11 | 25.0 | -10.27002571430043 | 1 | 114 | CC1=CCC2CC1C2(C)C | CC1=CCC2CC1C2(C)C | ["CC1=CCC2CC1C2(C)C"] | valid | 0 | opera_aoh | opera_aoh/AOH_QR.csv | 114 | 1 | |
100126 | 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 | 98690 | ATKINSON,R (1989) | 1.3E-11 | 25.0 | -10.886056647693158 | 1 | 119 | C1C2C=CC=CC=2C2C=CC=CC=21 | c1ccc2c(c1)Cc1ccccc1-2 | ["c1ccc2c(c1)Cc1ccccc1-2"] | valid | 0 | opera_aoh | opera_aoh/AOH_QR.csv | 119 | 1 | |
100128 | 88-72-2 | Cc1ccccc1[N+]([O-])=O | 2-Nitrotoluene | DTXSID4025791 | DTXCID005791 | DSSTox_Low | CC1=CC=CC=C1[N+]([O-])=O | InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3 | PLAZTCDQAHEYBI-UHFFFAOYSA-N | 0 | 98692 | ATKINSON,R (1989) | 7.0E-13 | 25.0 | -12.15490195998575 | 1 | 121 | CC1=CC=CC=C1[N+]([O-])=O | Cc1ccccc1[N+](=O)[O-] | ["Cc1ccccc1[N+](=O)[O-]"] | valid | 0 | opera_aoh | opera_aoh/AOH_QR.csv | 121 | 1 | |
100134 | 91-22-5 | c1cccc2[n]cccc21 | Quinoline | DTXSID1021798 | DTXCID401798 | DSSTox_Low | C1=CC=NC2C=CC=CC=21 | InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H | SMWDFEZZVXVKRB-UHFFFAOYSA-N | 0 | 98698 | ATKINSON,R ET AL. (1995B) | 1.16E-11 | 24.0 | -10.935542010773068 | 1 | 127 | C1=CC=NC2C=CC=CC=21 | c1ccc2ncccc2c1 | ["c1ccc2ncccc2c1"] | valid | 0 | opera_aoh | opera_aoh/AOH_QR.csv | 127 | 1 | |
100137 | 95-13-6 | C1C=Cc2ccccc21 | Indene | DTXSID8042052 | DTXCID6022052 | DSSTox_Low | C1C=CC2C=CC=CC=21 | InChI=1S/C9H8/c1-2-5-9-7-3-6-8(9)4-1/h1-6H,7H2 | YBYIRNPNPLQARY-UHFFFAOYSA-N | 0 | 98701 | ATKINSON,R (1994) | 5.1E-11 | 22.0 | -10.292429823902053 | 1 | 130 | C1C=CC2C=CC=CC=21 | C1=Cc2ccccc2C1 | ["C1=Cc2ccccc2C1"] | valid | 0 | opera_aoh | opera_aoh/AOH_QR.csv | 130 | 1 | |
100146 | 96-14-0 | CC(CC)CC | 3-Methylpentane | DTXSID8052647 | DTXCID9031220 | DSSTox_Low | CC(CC)CC | InChI=1S/C6H14/c1-4-6(3)5-2/h6H,4-5H2,1-3H3 | PFEOZHBOMNWTJB-UHFFFAOYSA-N | 0 | 98710 | ATKINSON,R (1989) | 5.700000000000001E-12 | 25.0 | -11.244125144327487 | 1 | 139 | CC(CC)CC | CCC(C)CC | ["CCC(C)CC"] | valid | 0 | opera_aoh | opera_aoh/AOH_QR.csv | 139 | 1 | |
100150 | 96-47-9 | CC1CCCO1 | 2-Methyltetrahydrofuran | DTXSID9030258 | DTXCID7010258 | DSSTox_Low | CC1CCCO1 | InChI=1S/C5H10O/c1-5-3-2-4-6-5/h5H,2-4H2,1H3 | JWUJQDFVADABEY-UHFFFAOYSA-N | 0 | 98713 | WALLINGTON,TJ ET AL. (1990) | 2.2E-11 | 25.0 | -10.65757731917778 | 1 | 142 | CC1CCCO1 | CC1CCCO1 | ["CC1CCCO1"] | valid | 0 | opera_aoh | opera_aoh/AOH_QR.csv | 142 | 1 | |
100162 | 99-83-2 | CC(C)C1CC=C(C)C=C1 | alpha-Phellandrene | DTXSID4047593 | DTXCID2027593 | DSSTox_Low | 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 | 98725 | ATKINSON,R (1989) | 3.13E-10 | 25.0 | -9.504455662453553 | 1 | 154 | CC(C)C1CC=C(C)C=C1 | CC1=CCC(C(C)C)C=C1 | ["CC1=CCC(C(C)C)C=C1"] | valid | 0 | opera_aoh | opera_aoh/AOH_QR.csv | 154 | 1 | |
100165 | 99-87-6 | Cc1ccc(cc1)C(C)C | p-Cymene | DTXSID3026645 | DTXCID006645 | DSSTox_Low | CC1C=CC(=CC=1)C(C)C | InChI=1S/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4-8H,1-3H3 | HFPZCAJZSCWRBC-UHFFFAOYSA-N | 0 | 98728 | CORCHNOY,SB & ATKINSON,R (1990) | 1.51E-11 | 22.0 | -10.821023052706844 | 1 | 157 | CC1C=CC(=CC=1)C(C)C | Cc1ccc(C(C)C)cc1 | ["Cc1ccc(C(C)C)cc1"] | valid | 0 | opera_aoh | opera_aoh/AOH_QR.csv | 157 | 1 | |
100178 | 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 | 98740 | ATKINSON,R (1989) | 6.000000000000001E-12 | 25.0 | -11.221848749616358 | 1 | 169 | CCCC1C=CC=CC=1 | CCCc1ccccc1 | ["CCCc1ccccc1"] | valid | 0 | opera_aoh | opera_aoh/AOH_QR.csv | 169 | 1 | |
100184 | 105-66-8 | CCCOC(=O)CCC | Butanoic acid, propyl ester | DTXSID6059318 | DTXCID3032915 | Public_High | CCCOC(=O)CCC | InChI=1S/C7H14O2/c1-3-5-7(8)9-6-4-2/h3-6H2,1-2H3 | HUAZGNHGCJGYNP-UHFFFAOYSA-N | 0 | 98745 | KWOK,ESC & ATKINSON,R (1994) | 7.41E-12 | 25.0 | -11.130181792020691 | 1 | 174 | CCCOC(=O)CCC | CCCOC(=O)CCC | ["CCCOC(=O)CCC"] | valid | 0 | opera_aoh | opera_aoh/AOH_QR.csv | 174 | 1 | |
100190 | 106-46-7 | Clc1ccc(Cl)cc1 | 1,4-Dichlorobenzene | DTXSID1020431 | DTXCID30431 | DSSTox_Low | ClC1C=CC(Cl)=CC=1 | InChI=1S/C6H4Cl2/c7-5-1-2-6(8)4-3-5/h1-4H | OCJBOOLMMGQPQU-UHFFFAOYSA-N | 0 | 98750 | ATKINSON,R (1989) | 3.200000000000001E-13 | 25.0 | -12.494850021680088 | 1 | 179 | ClC1C=CC(Cl)=CC=1 | Clc1ccc(Cl)cc1 | ["Clc1ccc(Cl)cc1"] | valid | 0 | opera_aoh | opera_aoh/AOH_QR.csv | 179 | 1 | |
100192 | 106-51-4 | O=C1C=CC(=O)C=C1 | 1,4-Benzoquinone | DTXSID6020145 | DTXCID40145 | DSSTox_Low | O=C1C=CC(=O)C=C1 | InChI=1S/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H | AZQWKYJCGOJGHM-UHFFFAOYSA-N | 0 | 98752 | OLARIU,RI ET AL. (2000) | 4.6E-12 | 27.0 | -11.337242168318426 | 1 | 181 | O=C1C=CC(=O)C=C1 | O=C1C=CC(=O)C=C1 | ["O=C1C=CC(=O)C=C1"] | valid | 0 | opera_aoh | opera_aoh/AOH_QR.csv | 181 | 1 | |
100197 | 106-94-5 | CCCBr | 1-Bromopropane | DTXSID6021874 | DTXCID401874 | DSSTox_Low | CCCBr | InChI=1S/C3H7Br/c1-2-3-4/h2-3H2,1H3 | CYNYIHKIEHGYOZ-UHFFFAOYSA-N | 0 | 98757 | DONAGHY,T ET AL. (1993) | 1.18E-12 | 25.0 | -11.928117992693885 | 1 | 186 | CCCBr | CCCBr | ["CCCBr"] | valid | 0 | opera_aoh | opera_aoh/AOH_QR.csv | 186 | 1 | |
100200 | 106-98-9 | CCC=C | 1-Butene | DTXSID1026746 | DTXCID606746 | DSSTox_Low | CCC=C | InChI=1S/C4H8/c1-3-4-2/h3H,1,4H2,2H3 | VXNZUUAINFGPBY-UHFFFAOYSA-N | 0 | 98759 | KWOK,ESC & ATKINSON,R (1994) | 3.139999999999999E-11 | 25.0 | -10.503070351926766 | 1 | 188 | CCC=C | C=CCC | ["C=CCC"] | valid | 0 | opera_aoh | opera_aoh/AOH_QR.csv | 188 | 1 | |
100202 | 107-00-6 | CCC#C | 1-Butyne | DTXSID4029141 | DTXCID709141 | DSSTox_Low | CCC#C | InChI=1S/C4H6/c1-3-4-2/h1H,4H2,2H3 | KDKYADYSIPSCCQ-UHFFFAOYSA-N | 0 | 98761 | ATKINSON,R (1989) | 8.000000000000001E-12 | 25.0 | -11.09691001300805 | 1 | 190 | CCC#C | C#CCC | ["C#CCC"] | valid | 0 | opera_aoh | opera_aoh/AOH_QR.csv | 190 | 1 | |
100205 | 107-05-1 | C=CCCl | Allyl chloride | DTXSID4039231 | DTXCID4045 | DSSTox_Low | C=CCCl | InChI=1S/C3H5Cl/c1-2-3-4/h2H,1,3H2 | OSDWBNJEKMUWAV-UHFFFAOYSA-N | 0 | 98764 | ATKINSON,R (1989) | 1.7E-11 | 25.0 | -10.769551078621712 | 1 | 193 | C=CCCl | C=CCCl | ["C=CCCl"] | valid | 0 | opera_aoh | opera_aoh/AOH_QR.csv | 193 | 1 | |
100226 | 108-08-7 | CC(C)CC(C)C | 2,4-Dimethylpentane | DTXSID2059358 | DTXCID0033099 | Public_High | CC(C)CC(C)C | InChI=1S/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3 | BZHMBWZPUJHVEE-UHFFFAOYSA-N | 0 | 98784 | ATKINSON,R (1989) | 5.16E-12 | 25.0 | -11.287350298372797 | 1 | 213 | CC(C)CC(C)C | CC(C)CC(C)C | ["CC(C)CC(C)C"] | valid | 0 | opera_aoh | opera_aoh/AOH_QR.csv | 213 | 1 | |
100241 | 108-90-7 | Clc1ccccc1 | Chlorobenzene | DTXSID4020298 | DTXCID40298 | DSSTox_Low | ClC1C=CC=CC=1 | InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H | MVPPADPHJFYWMZ-UHFFFAOYSA-N | 0 | 98798 | ATKINSON,R (1989) | 7.7E-13 | 25.0 | -12.113509274827535 | 1 | 227 | ClC1C=CC=CC=1 | Clc1ccccc1 | ["Clc1ccccc1"] | valid | 0 | opera_aoh | opera_aoh/AOH_QR.csv | 227 | 1 | |
100252 | 109-79-5 | CCCCS | 1-Butanethiol | DTXSID6026824 | DTXCID406824 | DSSTox_Low | CCCCS | InChI=1S/C4H10S/c1-2-3-4-5/h5H,2-4H2,1H3 | WQAQPCDUOCURKW-UHFFFAOYSA-N | 0 | 98809 | ATKINSON,R (1989) | 5.1E-11 | 25.0 | -10.292429823902053 | 1 | 238 | CCCCS | CCCCS | ["CCCCS"] | valid | 0 | opera_aoh | opera_aoh/AOH_QR.csv | 238 | 1 | |
100268 | 110-54-3 | CCCCCC | Hexane | DTXSID0021917 | DTXCID001917 | DSSTox_Low | CCCCCC | InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3 | VLKZOEOYAKHREP-UHFFFAOYSA-N | 0 | 98824 | ATKINSON,R (1989) | 5.610000000000001E-12 | 25.0 | -11.251037138743818 | 1 | 253 | CCCCCC | CCCCCC | ["CCCCCC"] | valid | 0 | opera_aoh | opera_aoh/AOH_QR.csv | 253 | 1 | |
100269 | 110-62-3 | CCCCC=O | Pentanal | DTXSID7021653 | DTXCID001653 | DSSTox_Low | CCCCC=O | InChI=1S/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H3 | HGBOYTHUEUWSSQ-UHFFFAOYSA-N | 0 | 98825 | ATKINSON,R (1989) | 2.85E-11 | 25.0 | -10.54515513999147 | 1 | 254 | CCCCC=O | CCCCC=O | ["CCCCC=O"] | valid | 0 | opera_aoh | opera_aoh/AOH_QR.csv | 254 | 1 | |
100275 | 110-86-1 | c1cccc[n]1 | Pyridine | DTXSID9021924 | DTXCID101924 | DSSTox_Low | C1=CC=CC=N1 | InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H | JUJWROOIHBZHMG-UHFFFAOYSA-N | 0 | 98831 | ATKINSON,R (1989) | 3.699999999999999E-13 | 25.0 | -12.431798275932998 | 1 | 260 | C1=CC=CC=N1 | c1ccncc1 | ["c1ccncc1"] | valid | 0 | opera_aoh | opera_aoh/AOH_QR.csv | 260 | 1 | |
100276 | 110-88-3 | C1OCOCO1 | 1,3,5-Trioxane | DTXSID4021925 | DTXCID501925 | DSSTox_Low | C1OCOCO1 | InChI=1S/C3H6O3/c1-4-2-6-3-5-1/h1-3H2 | BGJSXRVXTHVRSN-UHFFFAOYSA-N | 0 | 98832 | ATKINSON,R (1989) | 6.2E-12 | 25.0 | -11.207608310501744 | 1 | 261 | C1OCOCO1 | C1OCOCO1 | ["C1OCOCO1"] | valid | 0 | opera_aoh | opera_aoh/AOH_QR.csv | 261 | 1 | |
100295 | 112-34-5 | CCCCOCCOCCO | 2-(2-Butoxyethoxy)ethanol | DTXSID8021519 | DTXCID001519 | DSSTox_Low | CCCCOCCOCCO | InChI=1S/C8H18O3/c1-2-3-5-10-7-8-11-6-4-9/h9H,2-8H2,1H3 | OAYXUHPQHDHDDZ-UHFFFAOYSA-N | 0 | 98850 | ASCHMANN,SM ET AL. (2001) | 7.44E-11 | 23.0 | -10.128427064454119 | 1 | 279 | CCCCOCCOCCO | CCCCOCCOCCO | ["CCCCOCCOCCO"] | valid | 0 | opera_aoh | opera_aoh/AOH_QR.csv | 279 | 1 | |
100297 | 112-40-3 | CCCCCCCCCCCC | Dodecane | DTXSID0026913 | DTXCID906913 | DSSTox_Low | CCCCCCCCCCCC | InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3 | SNRUBQQJIBEYMU-UHFFFAOYSA-N | 0 | 98852 | ATKINSON,R (1994) | 1.42E-11 | 25.0 | -10.847711655616928 | 1 | 281 | CCCCCCCCCCCC | CCCCCCCCCCCC | ["CCCCCCCCCCCC"] | valid | 0 | opera_aoh | opera_aoh/AOH_QR.csv | 281 | 1 | |
100301 | 115-18-4 | CC(C)(O)C=C | 2-Methyl-3-buten-2-ol | DTXSID3047471 | DTXCID1027471 | DSSTox_Low | CC(C)(O)C=C | InChI=1S/C5H10O/c1-4-5(2,3)6/h4,6H,1H2,2-3H3 | HNVRRHSXBLFLIG-UHFFFAOYSA-N | 0 | 98856 | RUDICH,Y ET AL. (1995) | 6.479999999999999E-11 | 25.0 | -10.188424994129397 | 1 | 285 | CC(C)(O)C=C | C=CC(C)(C)O | ["C=CC(C)(C)O"] | valid | 0 | opera_aoh | opera_aoh/AOH_QR.csv | 285 | 1 | |
100308 | 116-15-4 | FC(F)=C(F)C(F)(F)F | 1,1,2,3,3,3-Hexafluoro-1-propene | DTXSID2026949 | DTXCID206949 | DSSTox_Low | FC(F)=C(F)C(F)(F)F | InChI=1S/C3F6/c4-1(2(5)6)3(7,8)9 | HCDGVLDPFQMKDK-UHFFFAOYSA-N | 0 | 98861 | LI,Z ET AL. (2000) | 2.2E-12 | 25.0 | -11.657577319177802 | 1 | 290 | FC(F)=C(F)C(F)(F)F | FC(F)=C(F)C(F)(F)F | ["FC(F)=C(F)C(F)(F)F"] | valid | 0 | opera_aoh | opera_aoh/AOH_QR.csv | 290 | 1 | |
100316 | 120-83-2 | Oc1ccc(Cl)cc1Cl | 2,4-Dichlorophenol | DTXSID1020439 | DTXCID70439 | DSSTox_Low | OC1C=CC(Cl)=CC=1Cl | InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H | HFZWRUODUSTPEG-UHFFFAOYSA-N | 0 | 98869 | ATKINSON,R (1989) | 1.06E-12 | 25.0 | -11.974694134735241 | 1 | 298 | OC1C=CC(Cl)=CC=1Cl | Oc1ccc(Cl)cc1Cl | ["Oc1ccc(Cl)cc1Cl"] | valid | 0 | opera_aoh | opera_aoh/AOH_QR.csv | 298 | 1 | |
100324 | 123-42-2 | CC(=O)CC(C)(C)O | Diacetone alcohol | DTXSID6024917 | DTXCID304917 | DSSTox_Low | CC(=O)CC(C)(C)O | InChI=1S/C6H12O2/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3 | SWXVUIWOUIDPGS-UHFFFAOYSA-N | 0 | 98877 | ATKINSON,R & ASCHMANN,SM (1995) | 4.000000000000001E-12 | 23.0 | -11.397940008672055 | 1 | 306 | CC(=O)CC(C)(C)O | CC(=O)CC(C)(C)O | ["CC(=O)CC(C)(C)O"] | valid | 0 | opera_aoh | opera_aoh/AOH_QR.csv | 306 | 1 | |
100329 | 123-86-4 | CCCCOC(C)=O | Butyl acetate | DTXSID3021982 | DTXCID101982 | DSSTox_Low | CCCCOC(C)=O | InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3 | DKPFZGUDAPQIHT-UHFFFAOYSA-N | 0 | 98882 | KWOK,ESC & ATKINSON,R (1994) | 4.9E-12 | 25.0 | -11.309803919971499 | 1 | 311 | CCCCOC(C)=O | CCCCOC(C)=O | ["CCCCOC(C)=O"] | valid | 0 | opera_aoh | opera_aoh/AOH_QR.csv | 311 | 1 | |
100335 | 124-73-2 | FC(F)(Br)C(F)(F)Br | 1,2-Dibromo-1,1,2,2-tetrafluoroethane | DTXSID0041226 | DTXCID8021226 | DSSTox_Low | FC(F)(Br)C(F)(F)Br | InChI=1S/C2Br2F4/c3-1(5,6)2(4,7)8 | KVBKAPANDHPRDG-UHFFFAOYSA-N | 0 | 98888 | ATKINSON,R (1994); <1.3E-16 | 1.3E-16 | 23.0 | -15.886056647693144 | 1 | 317 | FC(F)(Br)C(F)(F)Br | FC(F)(Br)C(F)(F)Br | ["FC(F)(Br)C(F)(F)Br"] | valid | 0 | opera_aoh | opera_aoh/AOH_QR.csv | 317 | 1 | |
100336 | 126-84-1 | CC(C)(OCC)OCC | Propane, 2,2-diethoxy- | DTXSID2059568 | DTXCID6033879 | Public_High | CC(C)(OCC)OCC | InChI=1S/C7H16O2/c1-5-8-7(3,4)9-6-2/h5-6H2,1-4H3 | FGQLGYBGTRHODR-UHFFFAOYSA-N | 0 | 98889 | ATKINSON,R (1989) | 1.17E-11 | 25.0 | -10.931814138253822 | 1 | 318 | CC(C)(OCC)OCC | CCOC(C)(C)OCC | ["CCOC(C)(C)OCC"] | valid | 0 | opera_aoh | opera_aoh/AOH_QR.csv | 318 | 1 | |
100348 | 142-28-9 | ClCCCCl | 1,3-Dichloropropane | DTXSID6022004 | DTXCID802004 | DSSTox_Low | ClCCCCl | InChI=1S/C3H6Cl2/c4-2-1-3-5/h1-3H2 | YHRUOJUYPBUZOS-UHFFFAOYSA-N | 0 | 98901 | DONAGHY,T ET AL. (1993) | 7.8E-13 | 25.0 | -12.107905397309498 | 1 | 330 | ClCCCCl | ClCCCCl | ["ClCCCCl"] | valid | 0 | opera_aoh | opera_aoh/AOH_QR.csv | 330 | 1 | |
100351 | 142-82-5 | CCCCCCC | Heptane | DTXSID6024127 | DTXCID004127 | DSSTox_Low | CCCCCCC | InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3 | IMNFDUFMRHMDMM-UHFFFAOYSA-N | 0 | 98904 | ATKINSON,R (1989) | 7.149999999999998E-12 | 25.0 | -11.145693958198905 | 1 | 333 | CCCCCCC | CCCCCCC | ["CCCCCCC"] | valid | 0 | opera_aoh | opera_aoh/AOH_QR.csv | 333 | 1 | |
100352 | 142-96-1 | CCCCOCCCC | Butyl ether | DTXSID1022007 | DTXCID002007 | DSSTox_Low | CCCCOCCCC | InChI=1S/C8H18O/c1-3-5-7-9-8-6-4-2/h3-8H2,1-2H3 | DURPTKYDGMDSBL-UHFFFAOYSA-N | 0 | 98905 | KWOK,ESC & ATKINSON,R (1994) | 2.879999999999999E-11 | 25.0 | -10.540607512240747 | 1 | 334 | CCCCOCCCC | CCCCOCCCC | ["CCCCOCCCC"] | valid | 0 | opera_aoh | opera_aoh/AOH_QR.csv | 334 | 1 | |
100356 | 151-56-4 | C1CN1 | Ethyleneimine | DTXSID8020599 | DTXCID00599 | DSSTox_Low | C1CN1 | InChI=1S/C2H5N/c1-2-3-1/h3H,1-2H2 | NOWKCMXCCJGMRR-UHFFFAOYSA-N | 0 | 98907 | ATKINSON,R (1989) | 6.1E-12 | 25.0 | -11.21467016498924 | 1 | 336 | C1CN1 | C1CN1 | ["C1CN1"] | valid | 0 | opera_aoh | opera_aoh/AOH_QR.csv | 336 | 1 | |
100357 | 151-67-7 | FC(F)(F)C(Cl)Br | Halothane | DTXSID4025371 | DTXCID605371 | DSSTox_Low | FC(F)(F)C(Cl)Br | InChI=1S/C2HBrClF3/c3-1(4)2(5,6)7/h1H | BCQZXOMGPXTTIC-UHFFFAOYSA-N | 0 | 98908 | ORKIN,VL & KHAMAGANOV,VG (1993) | 4.499999999999999E-14 | 25.0 | -13.34678748622467 | 1 | 337 | FC(F)(F)C(Cl)Br | FC(F)(F)C(Cl)Br | ["FC(F)(F)C(Cl)Br"] | valid | 0 | opera_aoh | opera_aoh/AOH_QR.csv | 337 | 1 | |
100362 | 206-44-0 | c1ccc2c3c(cccc31)-c1ccccc1-2 | Fluoranthene | DTXSID3024104 | DTXCID204104 | DSSTox_Low | C1=CC=C2C3=C(C=CC=C31)C1C=CC=CC=12 | InChI=1S/C16H10/c1-2-8-13-12(7-1)14-9-3-5-11-6-4-10-15(13)16(11)14/h1-10H | GVEPBJHOBDJJJI-UHFFFAOYSA-N | 0 | 98913 | ATKINSON,R ET AL. (1990B) | 5.000000000000002E-11 | 25.0 | -10.30102999566398 | 1 | 341 | C1=CC=C2C3=C(C=CC=C31)C1C=CC=CC=12 | c1ccc2c(c1)-c1cccc3cccc-2c13 | ["c1ccc2c(c1)-c1cccc3cccc-2c13"] | valid | 0 | opera_aoh | opera_aoh/AOH_QR.csv | 341 | 1 | |
100372 | 287-92-3 | C1CCCC1 | Cyclopentane | DTXSID6024886 | DTXCID804886 | DSSTox_Low | C1CCCC1 | InChI=1S/C5H10/c1-2-4-5-3-1/h1-5H2 | RGSFGYAAUTVSQA-UHFFFAOYSA-N | 0 | 98923 | ATKINSON,R (1989) | 5.16E-12 | 25.0 | -11.287350298372797 | 1 | 351 | C1CCCC1 | C1CCCC1 | ["C1CCCC1"] | valid | 0 | opera_aoh | opera_aoh/AOH_QR.csv | 351 | 1 | |
100377 | 291-64-5 | C1CCCCCC1 | Cycloheptane | DTXSID0074269 | DTXCID1037931 | Public_High | C1CCCCCC1 | InChI=1S/C7H14/c1-2-4-6-7-5-3-1/h1-7H2 | DMEGYFMYUHOHGS-UHFFFAOYSA-N | 0 | 98928 | ATKINSON,R (1989) | 1.25E-11 | 25.0 | -10.903089986991946 | 1 | 356 | C1CCCCCC1 | C1CCCCCC1 | ["C1CCCCCC1"] | valid | 0 | opera_aoh | opera_aoh/AOH_QR.csv | 356 | 1 | |
100378 | 292-64-8 | C1CCCCCCC1 | Cyclooctane | DTXSID9075377 | DTXCID4037952 | Public_High | C1CCCCCCC1 | InChI=1S/C8H16/c1-2-4-6-8-7-5-3-1/h1-8H2 | WJTCGQSWYFHTAC-UHFFFAOYSA-N | 0 | 98929 | ATKINSON,R (1989) | 1.37E-11 | 25.0 | -10.863279432843605 | 1 | 357 | C1CCCCCCC1 | C1CCCCCCC1 | ["C1CCCCCCC1"] | valid | 0 | opera_aoh | opera_aoh/AOH_QR.csv | 357 | 1 | |
100385 | 353-36-6 | CCF | HFC-161 | DTXSID2059857 | DTXCID3038981 | Public_High | CCF | InChI=1S/C2H5F/c1-2-3/h2H2,1H3 | UHCBBWUQDAVSMS-UHFFFAOYSA-N | 0 | 98935 | ATKINSON,R (1989) | 2.32E-13 | 25.0 | -12.63451201510911 | 1 | 362 | CCF | CCF | ["CCF"] | valid | 0 | opera_aoh | opera_aoh/AOH_QR.csv | 362 | 1 | |
100386 | 353-54-8 | FC(Br)(Br)Br | Methane, tribromofluoro- | DTXSID2059859 | DTXCID8038984 | Public_High | FC(Br)(Br)Br | InChI=1S/CBr3F/c2-1(3,4)5 | IHZAEIHJPNTART-UHFFFAOYSA-N | 0 | 98936 | ATKINSON,R (1994);<1.0E-15 | 1.0E-15 | 25.0 | -15.000000000000004 | 1 | 363 | FC(Br)(Br)Br | FC(Br)(Br)Br | ["FC(Br)(Br)Br"] | valid | 0 | opera_aoh | opera_aoh/AOH_QR.csv | 363 | 1 | |
100387 | 353-59-3 | FC(F)(Cl)Br | Methane, bromochlorodifluoro- | DTXSID0027147 | DTXCID907147 | DSSTox_Low | FC(F)(Cl)Br | InChI=1S/CBrClF2/c2-1(3,4)5 | MEXUFEQDCXZEON-UHFFFAOYSA-N | 0 | 98937 | ATKINSON,R (1989);<1E-15 | 1.0E-15 | 25.0 | -15.000000000000004 | 1 | 364 | FC(F)(Cl)Br | FC(F)(Cl)Br | ["FC(F)(Cl)Br"] | valid | 0 | opera_aoh | opera_aoh/AOH_QR.csv | 364 | 1 | |
100398 | 392-56-3 | Fc1c(F)c(F)c(F)c(F)c1F | Hexafluorobenzene | DTXSID5043924 | DTXCID3023924 | DSSTox_Low | FC1C(F)=C(F)C(F)=C(F)C=1F | InChI=1S/C6F6/c7-1-2(8)4(10)6(12)5(11)3(1)9 | ZQBFAOFFOQMSGJ-UHFFFAOYSA-N | 0 | 98945 | KWOK,ESC & ATKINSON,R (1994) | 1.71E-13 | 25.0 | -12.767003889607834 | 1 | 372 | FC1C(F)=C(F)C(F)=C(F)C=1F | Fc1c(F)c(F)c(F)c(F)c1F | ["Fc1c(F)c(F)c(F)c(F)c1F"] | valid | 0 | opera_aoh | opera_aoh/AOH_QR.csv | 372 | 1 | |
100400 | 406-78-0 | FC(F)(F)COC(F)(F)C(F)F | HFE-347pcf2 | DTXSID8074786 | DTXCID4039788 | Public_High | FC(F)(F)COC(F)(F)C(F)F | InChI=1S/C4H3F7O/c5-2(6)4(10,11)12-1-3(7,8)9/h2H,1H2 | CWIFAKBLLXGZIC-UHFFFAOYSA-N | 0 | 98947 | HEATHFIELD,AE ET AL. (1998) | 9.4E-14 | 25.0 | -13.026872146400308 | 1 | 374 | FC(F)(F)COC(F)(F)C(F)F | FC(F)C(F)(F)OCC(F)(F)F | ["FC(F)C(F)(F)OCC(F)(F)F"] | valid | 0 | opera_aoh | opera_aoh/AOH_QR.csv | 374 | 1 | |
100403 | 421-06-7 | FC(F)(F)CBr | Bromotrifluoroethane | DTXSID2074324 | DTXCID6038162 | Public_High | FC(F)(F)CBr | InChI=1S/C2H2BrF3/c3-1-2(4,5)6/h1H2 | TZNJHEHAYZJBHR-UHFFFAOYSA-N | 0 | 98950 | ORKIN,VL & KHAMAGANOV,VG (1993) | 2.05E-14 | 25.0 | -13.688246138944235 | 1 | 377 | FC(F)(F)CBr | FC(F)(F)CBr | ["FC(F)(F)CBr"] | valid | 0 | opera_aoh | opera_aoh/AOH_QR.csv | 377 | 1 | |
100416 | 431-89-0 | FC(C(F)(F)F)C(F)(F)F | 1,1,1,2,3,3,3-heptafluoropropane | DTXSID4042048 | DTXCID2022048 | DSSTox_Low | FC(C(F)(F)F)C(F)(F)F | InChI=1S/C3HF7/c4-1(2(5,6)7)3(8,9)10/h1H | YFMFNYKEUDLDTL-UHFFFAOYSA-N | 0 | 98961 | ZHANG,Z ET AL. (1994) | 1.62E-15 | 25.0 | -14.790484985457372 | 1 | 388 | FC(C(F)(F)F)C(F)(F)F | FC(C(F)(F)F)C(F)(F)F | ["FC(C(F)(F)F)C(F)(F)F"] | valid | 0 | opera_aoh | opera_aoh/AOH_QR.csv | 388 | 1 | |
100417 | 452-86-8 | Cc1cc(O)c(O)cc1 | 4-Methylcatechol | DTXSID5020861 | DTXCID30861 | DSSTox_Low | CC1=CC(O)=C(O)C=C1 | InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3 | ZBCATMYQYDCTIZ-UHFFFAOYSA-N | 0 | 98962 | OLARIU,RI ET AL. (2000) | 1.56E-10 | 27.0 | -9.806875401645533 | 1 | 389 | CC1=CC(O)=C(O)C=C1 | Cc1ccc(O)c(O)c1 | ["Cc1ccc(O)c(O)c1"] | valid | 0 | opera_aoh | opera_aoh/AOH_QR.csv | 389 | 1 | |
100429 | 475-20-7 | CC1(C)CCC[C@@]2(C)[C@@H]3CC[C@@H]([C@H]13)C2=C | Longifolene | DTXSID9047045 | DTXCID7027045 | DSSTox_Low | CC1(C)CCCC2(C)C3CCC(C13)C2=C | InChI=1S/C15H24/c1-10-11-6-7-12-13(11)14(2,3)8-5-9-15(10,12)4/h11-13H,1,5-9H2,2-4H3 | PDSNLYSELAIEBU-UHFFFAOYSA-N | 0 | 98974 | SHU,Y & ATKINSON,R (1995) | 4.700000000000001E-11 | 23.0 | -10.327902142064286 | 1 | 401 | CC1(C)CCCC2(C)C3CCC(C13)C2=C | C=C1C2CCC3C2C(C)(C)CCCC13C | ["C=C1C2CCC3C2C(C)(C)CCCC13C"] | valid | 0 | opera_aoh | opera_aoh/AOH_QR.csv | 401 | 1 | |
100433 | 493-09-4 | C1COc2ccccc2O1 | 1,4-Benzodioxin, 2,3-dihydro- | DTXSID8075419 | DTXCID4040684 | Public_High | C1COC2C=CC=CC=2O1 | InChI=1S/C8H8O2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-4H,5-6H2 | BNBQRQQYDMDJAH-UHFFFAOYSA-N | 0 | 98978 | ATKINSON,R ET AL. (1992A) | 2.519999999999999E-11 | 23.0 | -10.598599459218468 | 1 | 404 | C1COC2C=CC=CC=2O1 | c1ccc2c(c1)OCCO2 | ["c1ccc2c(c1)OCCO2"] | valid | 0 | opera_aoh | opera_aoh/AOH_QR.csv | 404 | 1 | |
100441 | 503-17-3 | CC#CC | 2-Butyne | DTXSID3060116 | DTXCID2040812 | Public_High | CC#CC | InChI=1S/C4H6/c1-3-4-2/h1-2H3 | XNMQEEKYCVKGBD-UHFFFAOYSA-N | 0 | 98985 | ATKINSON,R (1989) | 2.74E-11 | 25.0 | -10.5622494371796 | 1 | 411 | CC#CC | CC#CC | ["CC#CC"] | valid | 0 | opera_aoh | opera_aoh/AOH_QR.csv | 411 | 1 | |
100442 | 503-30-0 | C1CCO1 | 1,3-Propylene oxide | DTXSID8025969 | DTXCID705969 | DSSTox_Low | C1CCO1 | InChI=1S/C3H6O/c1-2-4-3-1/h1-3H2 | AHHWIHXENZJRFG-UHFFFAOYSA-N | 0 | 98986 | ATKINSON,R (1989) | 1.03E-11 | 25.0 | -10.987162775294845 | 1 | 412 | C1CCO1 | C1COC1 | ["C1COC1"] | valid | 0 | opera_aoh | opera_aoh/AOH_QR.csv | 412 | 1 | |
100447 | 512-51-6 | CCOC(F)(F)C(F)F | Ethane, 1-ethoxy-1,1,2,2-tetrafluoro- | DTXSID4075249 | DTXCID3040982 | Public_High | CCOC(F)(F)C(F)F | InChI=1S/C4H6F4O/c1-2-9-4(7,8)3(5)6/h3H,2H2,1H3 | HBRLMDFVVMYNFH-UHFFFAOYSA-N | 0 | 98991 | TOKUHASHI,K ET AL. (1999A) | 2.24E-13 | 25.0 | -12.649751981665817 | 1 | 417 | CCOC(F)(F)C(F)F | CCOC(F)(F)C(F)F | ["CCOC(F)(F)C(F)F"] | valid | 0 | opera_aoh | opera_aoh/AOH_QR.csv | 417 | 1 | |
100454 | 513-86-0 | CC(O)C(C)=O | Acetoin | DTXSID0024399 | DTXCID304399 | DSSTox_Low | CC(O)C(C)=O | InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3 | ROWKJAVDOGWPAT-UHFFFAOYSA-N | 0 | 98997 | ASCHMANN,SM ET AL. (2000) | 1.03E-11 | 23.0 | -10.987162775294845 | 1 | 423 | CC(O)C(C)=O | CC(=O)C(C)O | ["CC(=O)C(C)O"] | valid | 0 | opera_aoh | opera_aoh/AOH_QR.csv | 423 | 1 | |
100464 | 541-73-1 | Clc1cc(Cl)ccc1 | 1,3-Dichlorobenzene | DTXSID6022056 | DTXCID102056 | DSSTox_Low | ClC1=CC(Cl)=CC=C1 | InChI=1S/C6H4Cl2/c7-5-2-1-3-6(8)4-5/h1-4H | ZPQOPVIELGIULI-UHFFFAOYSA-N | 0 | 99007 | ATKINSON,R (1989) | 7.199999999999999E-13 | 25.0 | -12.142667503568736 | 1 | 433 | ClC1=CC(Cl)=CC=C1 | Clc1cccc(Cl)c1 | ["Clc1cccc(Cl)c1"] | valid | 0 | opera_aoh | opera_aoh/AOH_QR.csv | 433 | 1 | |
100475 | 554-12-1 | CCC(=O)OC | Methyl propanoate | DTXSID7027201 | DTXCID507201 | DSSTox_Low | CCC(=O)OC | InChI=1S/C4H8O2/c1-3-4(5)6-2/h3H2,1-2H3 | RJUFJBKOKNCXHH-UHFFFAOYSA-N | 0 | 99017 | ATKINSON,R (1989) | 1.0E-12 | 25.0 | -11.999999999999979 | 1 | 443 | CCC(=O)OC | CCC(=O)OC | ["CCC(=O)OC"] | valid | 0 | opera_aoh | opera_aoh/AOH_QR.csv | 443 | 1 | |
100477 | 555-10-2 | CC(C)C1CCC(=C)C=C1 | 3-Methylidene-6-(propan-2-yl)cyclohexene | DTXSID4052215 | DTXCID201079569 | DSSTox_High | CC(C)C1CCC(=C)C=C1 | InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8,10H,3,5,7H2,1-2H3 | LFJQCDVYDGGFCH-UHFFFAOYSA-N | 0 | 99018 | ATKINSON,R (1989) | 1.68E-10 | 25.0 | -9.774690718274142 | 1 | 444 | CC(C)C1CCC(=C)C=C1 | C=C1C=CC(C(C)C)CC1 | ["C=C1C=CC(C(C)C)CC1"] | valid | 0 | opera_aoh | opera_aoh/AOH_QR.csv | 444 | 1 | |
100481 | 557-91-5 | CC(Br)Br | Ethylidene bromide | DTXSID3060324 | DTXCID9041944 | Public_High | CC(Br)Br | InChI=1S/C2H4Br2/c1-2(3)4/h2H,1H3 | APQIUTYORBAGEZ-UHFFFAOYSA-N | 0 | 99020 | TOSATO,ML ET AL. (1991) | 2.500000000000001E-13 | 25.0 | -12.602059991327945 | 1 | 446 | CC(Br)Br | CC(Br)Br | ["CC(Br)Br"] | valid | 0 | opera_aoh | opera_aoh/AOH_QR.csv | 446 | 1 | |
100484 | 563-46-2 | CCC(C)=C | 2-Methylbutene | DTXSID3052224 | DTXCID9020249 | DSSTox_Low | CCC(C)=C | InChI=1S/C5H10/c1-4-5(2)3/h2,4H2,1,3H3 | MHNNAWXXUZQSNM-UHFFFAOYSA-N | 0 | 99023 | KWOK,ESC & ATKINSON,R (1994) | 6.1E-11 | 25.0 | -10.214670164989217 | 1 | 449 | CCC(C)=C | C=C(C)CC | ["C=C(C)CC"] | valid | 0 | opera_aoh | opera_aoh/AOH_QR.csv | 449 | 1 | |
100486 | 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 | 99025 | LECALVE,S ET AL. (1998) | 2.870000000000001E-12 | 25.0 | -11.542118103265999 | 1 | 451 | CC(C)C(C)=O | CC(=O)C(C)C | ["CC(=O)C(C)C"] | valid | 0 | opera_aoh | opera_aoh/AOH_QR.csv | 451 | 1 | |
100496 | 590-18-1|624-64-6 | C/C=C\C | 2-Butene, (2Z)-|(2E)-2-Butene | DTXSID0027224|DTXSID7027255 | DTXCID307224|DTXCID406748 | DSSTox_Low | CC=CC | InChI=1S/C4H8/c1-3-4-2/h3-4H,1-2H3 | IAQRGUVFOMOMEM-UHFFFAOYSA-N | 0 | 99035|99071 | KWOK,ESC & ATKINSON,R (1994) | 6.02E-11 | 25.0 | -10.220403508742187 | 1 | 461 | CC=CC | CC=CC | ["CC=CC"] | valid | 0 | opera_aoh | opera_aoh/AOH_QR.csv | 461 | 1 | |
100505 | 591-78-6 | CCCCC(C)=O | 2-Hexanone | DTXSID0022068 | DTXCID202068 | DSSTox_Low | CCCCC(C)=O | InChI=1S/C6H12O/c1-3-4-5-6(2)7/h3-5H2,1-2H3 | QQZOPKMRPOGIEB-UHFFFAOYSA-N | 0 | 99043 | ATKINSON,R (1989) | 9.100000000000001E-12 | 25.0 | -11.040958607678887 | 1 | 469 | CCCCC(C)=O | CCCCC(C)=O | ["CCCCC(C)=O"] | valid | 0 | opera_aoh | opera_aoh/AOH_QR.csv | 469 | 1 | |
100509 | 592-41-6 | CCCCC=C | 1-Hexene | DTXSID4025402 | DTXCID105402 | DSSTox_Low | CCCCC=C | InChI=1S/C6H12/c1-3-5-6-4-2/h3H,1,4-6H2,2H3 | LIKMAJRDDDTEIG-UHFFFAOYSA-N | 0 | 99047 | ATKINSON,R (1989) | 3.750000000000001E-11 | 25.0 | -10.425968732272286 | 1 | 473 | CCCCC=C | C=CCCCC | ["C=CCCCC"] | valid | 0 | opera_aoh | opera_aoh/AOH_QR.csv | 473 | 1 | |
100510 | 592-42-7 | C=CCCC=C | 1,5-Hexadiene | DTXSID4049323 | DTXCID9029279 | DSSTox_Low | C=CCCC=C | InChI=1S/C6H10/c1-3-5-6-4-2/h3-4H,1-2,5-6H2 | PYGSKMBEVAICCR-UHFFFAOYSA-N | 0 | 99048 | ATKINSON,R (1989) | 6.2E-11 | 25.0 | -10.207608310501765 | 1 | 474 | C=CCCC=C | C=CCCC=C | ["C=CCCC=C"] | valid | 0 | opera_aoh | opera_aoh/AOH_QR.csv | 474 | 1 | |
100518 | 593-70-4 | FCCl | Chlorofluoromethane | DTXSID6020305 | DTXCID80305 | DSSTox_Low | FCCl | InChI=1S/CH2ClF/c2-1-3/h1H2 | XWCDCDSDNJVCLO-UHFFFAOYSA-N | 0 | 99055 | ATKINSON,R (1989) | 4.41E-14 | 25.0 | -13.355561410532166 | 1 | 481 | FCCl | FCCl | ["FCCl"] | valid | 0 | opera_aoh | opera_aoh/AOH_QR.csv | 481 | 1 | |
100523 | 597-07-9 | CN(C)P(=O)(OC)OC | Phosphoramidic acid, dimethyl-, dimethyl ester | DTXSID20208405 | DTXCID00130896 | Public_Medium | CN(C)P(=O)(OC)OC | InChI=1S/C4H12NO3P/c1-5(2)9(6,7-3)8-4/h1-4H3 | NEVPGZLSKXATIM-UHFFFAOYSA-N | 0 | 99058 | ATKINSON,R ET AL. (1989) | 3.19E-11 | 25.0 | -10.49620931694284 | 1 | 484 | CN(C)P(=O)(OC)OC | COP(=O)(OC)N(C)C | ["COP(=O)(OC)N(C)C"] | valid | 0 | opera_aoh | opera_aoh/AOH_QR.csv | 484 | 1 | |
100527 | 598-58-3 | CO[N+]([O-])=O | Methyl nitrate | DTXSID4073205 | DTXCID4042705 | Public_High | CO[N+]([O-])=O | InChI=1S/CH3NO3/c1-5-2(3)4/h1H3 | LRMHVVPPGGOAJQ-UHFFFAOYSA-N | 0 | 99061 | ATKINSON,R (1994) | 3.5E-13 | 25.0 | -12.455931955649712 | 1 | 487 | CO[N+]([O-])=O | CO[N+](=O)[O-] | ["CO[N+](=O)[O-]"] | valid | 0 | opera_aoh | opera_aoh/AOH_QR.csv | 487 | 1 | |
100534 | 620-14-4 | Cc1cccc(CC)c1 | 3-Ethyltoluene | DTXSID6050386 | DTXCID807876 | DSSTox_High | CC1C=C(CC)C=CC=1 | InChI=1S/C9H12/c1-3-9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3 | ZLCSFXXPPANWQY-UHFFFAOYSA-N | 0 | 99067 | ATKINSON,R (1989) | 1.92E-11 | 25.0 | -10.716698771296445 | 1 | 493 | CC1C=C(CC)C=CC=1 | CCc1cccc(C)c1 | ["CCc1cccc(C)c1"] | valid | 0 | opera_aoh | opera_aoh/AOH_QR.csv | 493 | 1 | |
100537 | 623-42-7 | CCCC(=O)OC | Methyl butyrate | DTXSID5047083 | DTXCID3027083 | DSSTox_Low | CCCC(=O)OC | InChI=1S/C5H10O2/c1-3-4-5(6)7-2/h3-4H2,1-2H3 | UUIQMZJEGPQKFD-UHFFFAOYSA-N | 0 | 99069 | KWOK,ESC & ATKINSON,R (1994) | 3.040000000000001E-12 | 25.0 | -11.517126416391237 | 1 | 495 | CCCC(=O)OC | CCCC(=O)OC | ["CCCC(=O)OC"] | valid | 0 | opera_aoh | opera_aoh/AOH_QR.csv | 495 | 1 | |
100542 | 624-91-9 | CON=O | Methyl nitrite | DTXSID8060795 | DTXCID5043346 | Public_High | CON=O | InChI=1S/CH3NO2/c1-4-2-3/h1H3 | BLLFVUPNHCTMSV-UHFFFAOYSA-N | 0 | 99074 | ATKINSON,R (1994) | 2.2E-13 | 25.0 | -12.657577319177783 | 1 | 499 | CON=O | CON=O | ["CON=O"] | valid | 0 | opera_aoh | opera_aoh/AOH_QR.csv | 499 | 1 | |
100547 | 625-46-7 | C=CC[N+]([O-])=O | 1-Propene, 3-nitro- | DTXSID30211541 | DTXCID60134032 | Public_Medium | C=CC[N+]([O-])=O | InChI=1S/C3H5NO2/c1-2-3-4(5)6/h2H,1,3H2 | VLISOFDTMSFZPP-UHFFFAOYSA-N | 0 | 99078 | ATKINSON,R (1994) | 1.22E-11 | 25.0 | -10.913640169325236 | 1 | 503 | C=CC[N+]([O-])=O | C=CC[N+](=O)[O-] | ["C=CC[N+](=O)[O-]"] | valid | 0 | opera_aoh | opera_aoh/AOH_QR.csv | 503 | 1 | |
100548 | 625-58-1 | CCO[N+]([O-])=O | Ethyl nitrate | DTXSID0060806 | DTXCID7043374 | Public_High | CCO[N+]([O-])=O | InChI=1S/C2H5NO3/c1-2-6-3(4)5/h2H2,1H3 | IDNUEBSJWINEMI-UHFFFAOYSA-N | 0 | 99079 | KAKESU,M ET AL. (1997) | 2.0E-13 | 25.0 | -12.698970004335997 | 1 | 504 | CCO[N+]([O-])=O | CCO[N+](=O)[O-] | ["CCO[N+](=O)[O-]"] | valid | 0 | opera_aoh | opera_aoh/AOH_QR.csv | 504 | 1 | |
100551 | 627-05-4 | CCCC[N+]([O-])=O | 1-Nitrobutane | DTXSID8020967 | DTXCID20967 | DSSTox_Low | CCCC[N+]([O-])=O | InChI=1S/C4H9NO2/c1-2-3-4-5(6)7/h2-4H2,1H3 | NALZTFARIYUCBY-UHFFFAOYSA-N | 0 | 99082 | KWOK,ESC & ATKINSON,R (1994) | 1.5E-12 | 25.0 | -11.823908740944326 | 1 | 507 | CCCC[N+]([O-])=O | CCCC[N+](=O)[O-] | ["CCCC[N+](=O)[O-]"] | valid | 0 | opera_aoh | opera_aoh/AOH_QR.csv | 507 | 1 | |
100558 | 627-93-0 | COC(=O)CCCCC(=O)OC | Dimethyl adipate | DTXSID8025096 | DTXCID605096 | DSSTox_Low | COC(=O)CCCCC(=O)OC | InChI=1S/C8H14O4/c1-11-7(9)5-3-4-6-8(10)12-2/h3-6H2,1-2H3 | UDSFAEKRVUSQDD-UHFFFAOYSA-N | 0 | 99088 | ASCHMANN,SM & ATKINSON,R (1998) | 8.400000000000001E-12 | 25.0 | -11.075720713938125 | 1 | 513 | COC(=O)CCCCC(=O)OC | COC(=O)CCCCC(=O)OC | ["COC(=O)CCCCC(=O)OC"] | valid | 0 | opera_aoh | opera_aoh/AOH_QR.csv | 513 | 1 |
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OPERA atmospheric hydroxyl-radical reaction rates
OPERA experimental endpoint data for atmospheric hydroxyl-radical reaction rates. 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_aoh", "000_AOH_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_AOH_QR |
train, test | 692 | LogOH (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 692 SMILES were read with RDKit.
- 10.8% undefined stereo: 10.8% of molecules have a stereocenter whose configuration is not given, so mirror-image forms cannot be told apart.
- 692 labeled molecules: 692 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 (516 rows), test (176 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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