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.

35 compounds | Property M21.pEC50: 72-h Algal toxicity as log(1/EC50) [-log(mol/L)]

IDNameM21.pEC50Details
21H-1,2,4-triazole i3.93View
49-methyl-7-thia-2,4,5-triazatricyclo[6.4.0.0²,⁶]dodeca-1(12),3,5,8,10-pentaene i4.36View
5(1R)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one i5.16View
7(1R,2S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol i4.49View
101-[(2S)-2-(2,4-dichlorophenyl)pentyl]-1H-1,2,4-triazole i5.15View
11(2S,3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pentan-3-ol i4.61View
151-{[bis(4-fluorophenyl)(methyl)silyl]methyl}-1H-1,2,4-triazole i4.69View
191-{[(2S,3R)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl}-1H-1,2,4-triazole i5.44View
22(2R)-4-(4-chlorophenyl)-2-phenyl-2-[(1H-1,2,4-triazol-1-yl)methyl]butanenitrile i6.01View
231-{[(2S,4R)-4-bromo-2-(2,4-dichlorophenyl)oxolan-2-yl]methyl}-1H-1,2,4-triazole i5.06View
29(1R,5Z)-5-[(4-chlorophenyl)methylidene]-2,2-dimethyl-1-[(1H-1,2,4-triazol-1-yl)methyl]cyclopentan-1-ol i5.5View
332-[(2S)-2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-2,3-dihydro-1H-1,2,4-triazole-3-thione i5.5View
36N-{5,7-dimethoxy-1H,2H-[1,2,4]triazolo[1,5-a]pyrimidin-2-ylidene}-2-methoxy-4-(trifluoromethyl)pyridine-3-sulfonamide i6.51View
395-[2-(2,2-difluoroethoxy)-6-(trifluoromethyl)benzenesulfonamido]-1H-1,2,4-triazole-3-carboxylic acid i4.62View
41(2R)-2-(1-chlorocyclopropyl)-1-(2-chlorophenyl)-3-[5-(methylsulfanyl)-1H-1,2,4-triazol-1-yl]propan-2-ol i4.98View
452-chloro-5-{3-chloro-4-[(1R)-1-hydroxy-2-(1H-1,2,4-triazol-1-yl)ethyl]phenoxy}phenol i5.48View
46N-(2,6-difluorophenyl)-8-fluoro-5-hydroxy-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide i4.13View
474-amino-N-(pyrimidin-2-yl)benzene-1-sulfonamide i4.51View
544-amino-3,5,6-trichloropyridine-2-carboxylic acid i3.6View
584,6-dimethyl-1,2-dihydropyrimidin-2-imine i3.09View
624,6-dimethoxy-1,2-dihydropyrimidin-2-imine i3.11View
65(1S)-2-methyl-1-(pyrimidin-5-yl)-1-[4-(trifluoromethoxy)phenyl]propan-1-ol i5.57View
67N'-(2-chlorobenzenesulfonyl)-N-(6-methoxy-4-methyl-1,2-dihydro-1,3,5-triazin-2-ylidene)carbamimidic acid i6.72View
68N-(2-chloropyridin-4-yl)-N'-phenylcarbamimidic acid i4.88View
924-amino-3,6-dichloropyridine-2-carboxylic acid i3.84View
93N-(cyanomethyl)-4-(trifluoromethyl)pyridine-3-carboximidic acid i3.36View
944-(trifluoromethyl)pyridine-3-carboxylic acid i3.28View
1501,3,5-triazinane-2,4,6-triimine i3.1View
1624-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine i4.94View
163methyl (2Z)-2-(2-{[6-(2-cyanophenoxy)pyrimidin-4-yl]oxy}phenyl)-3-methoxyprop-2-enoate i6.05View
166(E)-[(2-{[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxy}phenyl)(5,6-dihydro-1,4,2-dioxazin-3-yl)methylidene](methoxy)amine i6.12View
1673-bromo-N-[2-chloro-4-methyl-6-(methyl-C-hydroxycarbonimidoyl)phenyl]-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-carboximidic acid i5.38View
1702-(dimethylamino)-5,6-dimethylpyrimidin-4-yl N,N-dimethylcarbamate i3.23View
1715-butyl-2-(ethylimino)-6-methyl-1,2-dihydropyrimidin-4-yl N,N-dimethylsulfamate i5.3View
1726-(tert-butylamino)-4-(ethylimino)-1,4-dihydro-1,3,5-triazin-2-ol i4.75View

Bibliography

  1. FOOTPRINT PPDB (Pesticide Properties DataBase). 2009. http://sitem.herts.ac.uk/aeru/ppdb/en/