10967/177 - QDB Compounds

QsarDB Repository

Gramatica, P.; Cassani, S.; Chirico, N. QSARINS-chem: Insubria datasets and new QSAR/QSPR models for environmental pollutants in QSARINS. J. Comput. Chem. 2014, 35, 1036–1044.

50 compounds | Property M14.pLD50: Acute oral toxicity in rat as log(1/LD50) [-log(mmol/kg)] i

IDNameM14.pLD50Details
16042,2,2-trifluoroethan-1-ol i2.62View
18821,3-dichloro-1,1,3,3-tetrafluoropropan-2-one i3.513View
18921,1,1,2,2-pentafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethane i1.104View
1895octafluorohexanedinitrile i1.937View
1896hexafluoropentanedinitrile i1.891View
19091,2-dichloro-3,3,4,4,5,5-hexafluorocyclopent-1-ene i2.942View
1916(2S)-2-chloro-1-(difluoromethoxy)-1,1,2-trifluoroethane i1.348View
1919(2S)-2-chloro-2-(difluoromethoxy)-1,1,1-trifluoroethane i1.411View
19201,1,1,3,3,3-hexafluoro-2-(fluoromethoxy)propane i1.268View
19221,1,2,2,3,3,4,4-octafluoropentan-1-ol i2.32View
19281-chloro-2,3,4,5,6-pentafluorobenzene i1.607View
19301,3,3,3-tetrafluoro-1-methoxy-2-(trifluoromethyl)prop-1-ene i2.297View
19363,3-dichloro-1,1,1,2,2-pentafluoropropane i1.608View
19371,5-diethyl 2,2,3,3,4,4-hexafluoropentanedioate i1.773View
1939(1,2,2-trifluoroethenyl)benzene i1.801View
1940(3S)-1,3-dichloro-1,1,2,2,3-pentafluoropropane i1.608View
1943hexafluoropropan-2-one i2.939View
19492,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoic acid i2.735View
19501-chloro-2-nitro-4-(trifluoromethyl)benzene i2.322View
1951tris(1,1,2,2,3,3,4,4,4-nonafluorobutyl)amine i1.827View
1952nonadecafluorodecanoic acid i3.955View
1953(1,1,2,2-tetrafluoroethoxy)benzene i1.589View
1954tetradecafluorohexane i1.83View
19551,2,3,4,5-pentafluorobenzene i1.924View
19562,2,3,3,4,4,4-heptafluorobutan-1-ol i1.741View
19572,2,3,3-tetrachloro-1,1,1,4,4,4-hexafluorobutane i2.58View
1958nonafluorobutane-1-sulfonic acid i2.844View
19592,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononan-1-ol i1.992View
19602,2,3,3,4,4,5,5-octafluoropentanoic acid i2.146View
19612,2,3,3,4,4-hexafluoropentane-1,5-diol i2.076View
1962(2S)-2-chloro-1,1,2-trifluoro-1-methoxyethane i1.462View
1963(2,3,4,5,6-pentafluorophenyl)methanol i2.343View
1964heptadecafluorooctane-1-sulfonamide i3.463View
1965(3Z)-1,1,1,7,7,7-hexafluoro-4-methyl-2,6-bis(trifluoromethyl)hept-3-ene-2,6-diol i4.334View
19664-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol i1.995View
19672,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoic acid i2.381View
19681,2,2-trichloro-1,1,3,3,3-pentafluoropropane i0.984View
19694,5,6,7-tetrafluoro-2-(trifluoromethyl)-1H-1,3-benzodiazole i4.889View
1970N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide i2.987View
1971N-{[3,5-bis(trifluoromethyl)phenyl]amino}-N'-methylcarbamimidic acid i2.147View
1972N-{[3,5-bis(trifluoromethyl)phenyl]amino}-N'-methylcarbamimidothioic acid i2.884View
19734-(1,1,2,2-tetrafluoroethoxy)benzene-1,3-diamine i2.321View
19745,7-difluoro-2-(trifluoromethyl)-1H-1,3-benzodiazole i4.95View
19755-chloro-2,7-bis(trifluoromethyl)-1H-1,3-benzodiazole i5.24View
19764,6,7-trifluoro-2-(trifluoromethyl)-1H-1,3-benzodiazole i5.02View
19774,6-dichloro-5,7-difluoro-2-(trifluoromethyl)-1H-1,3-benzodiazole i5.24View
19784,6-dibromo-5,7-difluoro-2-(trifluoromethyl)-1H-1,3-benzodiazole i4.72View
19794,6,7-trifluoro-5-methoxy-2-(trifluoromethyl)-1H-1,3-benzodiazole i4.97View
19804,6,7-trifluoro-5-methyl-2-(trifluoromethyl)-1H-1,3-benzodiazole i4.81View
1981(3S,4S)-1,1,1,2,2,3,4,5,5,5-decafluoropentane i1.703View

Bibliography

  1. ChemIDplus A TOXNET DATABASE. http://chem.sis.nlm.nih.gov/chemidplus/