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.

75 compounds | Property M23.pLC50: 96-h Rainbow trout toxicity as log(1/LC50) [-log(mol/L)]

IDNameM23.pLC50Details
12,3-dihydro-1H-1,2,4-triazol-3-imine i1.92View
49-methyl-7-thia-2,4,5-triazatricyclo[6.4.0.0²,⁶]dodeca-1(12),3,5,8,10-pentaene i4.41View
5(1R)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one i4.86View
7(1R,2S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol i4.32View
91-{[(2S,4S)-2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl}-1H-1,2,4-triazole i5.62View
101-[(2S)-2-(2,4-dichlorophenyl)pentyl]-1H-1,2,4-triazole i5.4View
11(2S,3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pentan-3-ol i4.02View
12(2R)-2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-1-yl)hexan-2-ol i4.97View
14(1Z,3S)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol i5.31View
151-{[bis(4-fluorophenyl)(methyl)silyl]methyl}-1H-1,2,4-triazole i5.42View
16(2R)-2-(4-chlorophenyl)-2-[(1H-1,2,4-triazol-1-yl)methyl]hexanenitrile i5.16View
17(2S,3R)-2-(4-chlorophenyl)-3-cyclopropyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol i4.19View
18N-(2,6-difluorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide i3.04View
231-{[(2S,4R)-4-bromo-2-(2,4-dichlorophenyl)oxolan-2-yl]methyl}-1H-1,2,4-triazole i5.35View
241-{[(2S,4R)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl}-1H-1,2,4-triazole i5.57View
26(1S,5R)-5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-[(1H-1,2,4-triazol-1-yl)methyl]cyclopentan-1-ol i5.18View
27(1S,2S,5S)-2-[(4-chlorophenyl)methyl]-5-(propan-2-yl)-1-[(1H-1,2,4-triazol-1-yl)methyl]cyclopentan-1-ol i5.64View
28ethyl (2R)-2-chloro-3-{2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-4-fluorophenyl}propanoate i5.41View
29(1R,5Z)-5-[(4-chlorophenyl)methylidene]-2,2-dimethyl-1-[(1H-1,2,4-triazol-1-yl)methyl]cyclopentan-1-ol i4.95View
332-[(2S)-2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-2,3-dihydro-1H-1,2,4-triazole-3-thione i5.27View
544-amino-3,5,6-trichloropyridine-2-carboxylic acid i4.44View
556-methyl-2-(propan-2-yl)pyrimidin-4-ol i3.18View
584,6-dimethyl-1,2-dihydropyrimidin-2-imine i3.09View
624,6-dimethoxy-1,2-dihydropyrimidin-2-imine i3.2View
634,6-dimethyl-N-phenylpyrimidin-2-amine i4.28View
64[(6-chloro-3-phenylpyridazin-4-yl)oxy](octylsulfanyl)methanone i5.5View
65(1S)-2-methyl-1-(pyrimidin-5-yl)-1-[4-(trifluoromethoxy)phenyl]propan-1-ol i4.23View
67N'-(2-chlorobenzenesulfonyl)-N-(6-methoxy-4-methyl-1,2-dihydro-1,3,5-triazin-2-ylidene)carbamimidic acid i3.47View
70methyl 2-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoate i3.41View
71butyl (2R)-2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate i5.47View
73N'-[2-(2-chloroethoxy)benzenesulfonyl]-N-(6-methoxy-4-methyl-1,2-dihydro-1,3,5-triazin-2-ylidene)carbamimidic acid i3.6View
76[6-(difluoromethyl)-4-(2-methylpropyl)-5-[(methylsulfanyl)carbonyl]-2-(trifluoromethyl)pyridin-3-yl](methylsulfanyl)methanone i6.05View
77N'-(4,6-dimethoxypyrimidin-2-yl)-N-{[3-(trifluoromethyl)pyridin-2-yl]sulfonyl}carbamimidic acid i4.27View
784-methyl-N-phenyl-6-(prop-1-yn-1-yl)pyrimidin-2-amine i5.48View
79{[(2Z)-3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene]amino}formonitrile i3.92View
802-({[(4,6-dimethoxypyrimidin-2-yl)-C-hydroxycarbonimidoyl]amino}sulfonyl)-N,N-dimethylpyridine-3-carboxamide i3.8View
84methyl 2-(difluoromethyl)-5-(4,5-dihydro-1,3-thiazol-2-yl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate i5.07View
85N'-(4,6-dimethoxypyrimidin-2-yl)-N-{[1-methyl-4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)-1H-pyrazol-5-yl]sulfonyl}carbamimidic acid i3.44View
876-methyl-4-[(E)-[(pyridin-3-yl)methylidene]amino]-4,5-dihydro-1,2,4-triazin-3-ol i3.34View
88(E)-N-[(6-chloropyridin-3-yl)methyl]-N'-cyano-N-methylethanimidamide i3.35View
89N-(4-fluorophenyl)-6-[3-(trifluoromethyl)phenoxy]pyridine-2-carboximidic acid i5.74View
902-chloro-5-{[2-(nitroamino)-4,5-dihydro-1H-imidazol-1-yl]methyl}pyridine i3.08View
924-amino-3,6-dichloropyridine-2-carboxylic acid i3.32View
93N-(cyanomethyl)-4-(trifluoromethyl)pyridine-3-carboximidic acid i3.36View
944-(trifluoromethyl)pyridine-3-carboxylic acid i3.28View
952-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-3-formamido-N,N-dimethylbenzamide i3.66View
96methyl 2-({[(4,6-dimethoxypyrimidin-2-yl)-C-hydroxycarbonimidoyl]amino}sulfonyl)-4-(methanesulfonamidomethyl)benzoate i3.7View
1261-{[(2R,4R)-2-(2,4-dichlorophenyl)-4-ethyl-1,3-dioxolan-2-yl]methyl}-1H-1,2,4-triazole i5.12View
128(2S,3R)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pentan-3-ol i4.53View
1331-{[(4-chlorophenyl)methyl]sulfanyl}-N-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethan-1-imine i5.79View
136ethyl 2-{[3-tert-butyl-1-(dimethylcarbamoyl)-1H-1,2,4-triazol-5-yl]sulfanyl}acetate i5.86View
1442-[2,4-dichloro-5-(prop-2-yn-1-yloxy)phenyl]-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-one i4.01View
146ethyl 1-(2,4-dichlorophenyl)-5-(trichloromethyl)-1H-1,2,4-triazole-3-carboxylate i6.7View
148methyl 3-chloro-2-{5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamido}benzoate i3.7View
1493-[(2R)-1-methylpyrrolidin-2-yl]pyridine i4.61View
1501,3,5-triazinane-2,4,6-triimine i3.02View
151O-2-(diethylamino)-6-methylpyrimidin-4-yl O,O-dimethyl phosphorothioate i5.88View
1522-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxylic acid i4.21View
1532-[(3,5,6-trichloropyridin-2-yl)oxy]acetic acid i3.34View
154(2S)-octan-2-yl 2-[(4-amino-3,5-dichloro-6-fluoropyridin-2-yl)oxy]acetate i6.26View
155methyl 2-[({[(4,6-dimethoxypyrimidin-2-yl)-C-hydroxycarbonimidoyl]amino}sulfonyl)methyl]benzoate i3.79View
156{[(4-chloro-3-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)-C-hydroxycarbonimidoyl]imino}(2,6-difluorophenyl)methanol i4.53View
1572-ethoxyethyl (2S)-2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate i5.57View
158N-(6-methoxy-4-methyl-1,2-dihydro-1,3,5-triazin-2-ylidene)-N'-[2-(3,3,3-trifluoropropyl)benzenesulfonyl]carbamimidic acid i3.42View
159N-(4,6-dimethoxy-2,5-dihydro-1,3,5-triazin-2-ylidene)-N'-[2-(2-methoxyethoxy)benzenesulfonyl]carbamimidic acid i3.62View
1602-[(1E)-1-({[(3,5-difluorophenyl)-C-hydroxycarbonimidoyl]amino}imino)ethyl]pyridine-3-carboxylic acid i3.5View
1613-(4,6-dimethoxypyrimidin-2-yl)-1-(methyl-methylsulfonylsulfamoyl)urea i3.06View
1624-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine i4.97View
163methyl (2Z)-2-(2-{[6-(2-cyanophenoxy)pyrimidin-4-yl]oxy}phenyl)-3-methoxyprop-2-enoate i5.93View
164[(E)-1-{[(6-chloropyridin-3-yl)methyl](ethyl)amino}-2-nitroethenyl](methyl)amine i4.43View
1652-(3-{2,6-dichloro-4-[(3,3-dichloroprop-2-en-1-yl)oxy]phenoxy}propoxy)-6-(trifluoromethyl)pyridine i5.99View
166(E)-[(2-{[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxy}phenyl)(5,6-dihydro-1,4,2-dioxazin-3-yl)methylidene](methoxy)amine i6.02View
1673-bromo-N-[2-chloro-4-methyl-6-(methyl-C-hydroxycarbonimidoyl)phenyl]-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-carboximidic acid i4.54View
1683-chloro-5-(trifluoromethyl)pyridine-2-carboxylic acid i3.35View
1696-methoxy-4-methyl-1,2-dihydro-1,3,5-triazin-2-imine i2.85View

Bibliography

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