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.

97 compounds | Property M22.pEC50: Daphnia toxicity as log(1/EC50) [-log(mol/L)]

IDNameM22.pEC50Details
12,3-dihydro-1H-1,2,4-triazol-3-imine i4.14View
21H-1,2,4-triazole i2.84View
32-(1H-1,2,4-triazol-1-yl)acetic acid i3.1View
49-methyl-7-thia-2,4,5-triazatricyclo[6.4.0.0²,⁶]dodeca-1(12),3,5,8,10-pentaene i3.75View
5(1R)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one i4.61View
6(1R,2S)-1-{[1,1'-biphenyl]-4-yloxy}-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol i4.88View
7(1R,2S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol i3.76View
81-{[2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl}-1H-1,2,4-triazole i3.54View
91-{[(2S,4S)-2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl}-1H-1,2,4-triazole i4.53View
101-[(2S)-2-(2,4-dichlorophenyl)pentyl]-1H-1,2,4-triazole i4.62View
11(2S,3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pentan-3-ol i3.95View
12(2R)-2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-1-yl)hexan-2-ol i5.03View
13(1Z,3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol i4.47View
14(1Z,3S)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol i4.64View
151-{[bis(4-fluorophenyl)(methyl)silyl]methyl}-1H-1,2,4-triazole i4.97View
16(2R)-2-(4-chlorophenyl)-2-[(1H-1,2,4-triazol-1-yl)methyl]hexanenitrile i4.23View
17(2S,3R)-2-(4-chlorophenyl)-3-cyclopropyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol i4.12View
18N-(2,6-difluorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide i3.11View
191-{[(2S,3R)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl}-1H-1,2,4-triazole i4.58View
20(3R)-1-(4-chlorophenyl)-4,4-dimethyl-3-[(1H-1,2,4-triazol-1-yl)methyl]pentan-3-ol i5.04View
211-[(2S)-2-(2,4-dichlorophenyl)-3-(1,1,2,2-tetrafluoroethoxy)propyl]-1H-1,2,4-triazole i5.09View
22(2R)-4-(4-chlorophenyl)-2-phenyl-2-[(1H-1,2,4-triazol-1-yl)methyl]butanenitrile i5.17View
231-{[(2S,4R)-4-bromo-2-(2,4-dichlorophenyl)oxolan-2-yl]methyl}-1H-1,2,4-triazole i4.63View
241-{[(2S,4R)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl}-1H-1,2,4-triazole i5.72View
25N-{2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]phenyl}methanesulfonamide i3.81View
26(1S,5R)-5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-[(1H-1,2,4-triazol-1-yl)methyl]cyclopentan-1-ol i4.88View
27(1S,2S,5S)-2-[(4-chlorophenyl)methyl]-5-(propan-2-yl)-1-[(1H-1,2,4-triazol-1-yl)methyl]cyclopentan-1-ol i5.29View
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 i4.62View
29(1R,5Z)-5-[(4-chlorophenyl)methylidene]-2,2-dimethyl-1-[(1H-1,2,4-triazol-1-yl)methyl]cyclopentan-1-ol i4.55View
303-(2,4-dichlorophenyl)-6-fluoro-2-(1H-1,2,4-triazol-1-yl)-3,4-dihydroquinazolin-4-one i4.88View
31N-(2,6-dichloro-3-methylphenyl)-5,7-dimethoxy-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonamide i3.62View
32N-(2,6-difluorophenyl)-8-fluoro-5-methoxy-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide i3.09View
332-[(2S)-2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-2,3-dihydro-1H-1,2,4-triazole-3-thione i5.42View
342-(2,2-difluoroethoxy)-N-{5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl}-6-(trifluoromethyl)benzene-1-sulfonamide i3.69View
353-methoxy-N-{[4-(methoxycarbonyl)-2-methylthiophen-3-yl]sulfonyl}-4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazole-1-carboximidic acid i3.6View
36N-{5,7-dimethoxy-1H,2H-[1,2,4]triazolo[1,5-a]pyrimidin-2-ylidene}-2-methoxy-4-(trifluoromethyl)pyridine-3-sulfonamide i3.64View
375-ethyl-6-octyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine i3.99View
382-(2,2-difluoroethoxy)-N-{5-hydroxy-8-methoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl}-6-(trifluoromethyl)benzene-1-sulfonamide i3.67View
395-[2-(2,2-difluoroethoxy)-6-(trifluoromethyl)benzenesulfonamido]-1H-1,2,4-triazole-3-carboxylic acid i3.62View
40(2S)-2-(2,4-dichlorophenyl)-3-(1H-1,2,4-triazol-1-yl)propan-1-ol i3.6View
41(2R)-2-(1-chlorocyclopropyl)-1-(2-chlorophenyl)-3-[5-(methylsulfanyl)-1H-1,2,4-triazol-1-yl]propan-2-ol i5.11View
42(2R)-2-(1-chlorocyclopropyl)-1-(2-chlorophenyl)-3-[(3R)-3H-1,2,4-triazol-3-yl]propan-2-ol i4.49View
43(1S,2Z,3R,4R,5S)-2-[(4-chlorophenyl)methylidene]-4,5-dimethyl-1-[(1H-1,2,4-triazol-1-yl)methyl]cyclopentane-1,3-diol i3.82View
44(1R,3S,5Z)-5-[(4-chlorophenyl)methylidene]-2,2-dimethyl-1-[(1H-1,2,4-triazol-1-yl)methyl]cyclopentane-1,3-diol i3.52View
452-chloro-5-{3-chloro-4-[(1R)-1-hydroxy-2-(1H-1,2,4-triazol-1-yl)ethyl]phenoxy}phenol i5.42View
46N-(2,6-difluorophenyl)-8-fluoro-5-hydroxy-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide i3.55View
474-amino-N-(pyrimidin-2-yl)benzene-1-sulfonamide i3.64View
481,4-dihydropyridin-4-imine i4.47View
493-methoxy-N-[4-(methylsulfanyl)-6-[(propan-2-yl)imino]-1,2,5,6-tetrahydro-1,3,5-triazin-2-ylidene]propan-1-amine i3.81View
50N-[6-(ethylimino)-4-(methylsulfanyl)-1,2,5,6-tetrahydro-1,3,5-triazin-2-ylidene]ethan-1-amine i3.63View
51N-{4-methoxy-6-[(propan-2-yl)imino]-1,2,5,6-tetrahydro-1,3,5-triazin-2-ylidene}propan-2-amine i4.05View
526-methoxy-4-methyl-1,2-dihydro-1,3,5-triazin-2-imine i3.15View
533,6-dichloropyridine-2-carboxylic acid i3.29View
544-amino-3,5,6-trichloropyridine-2-carboxylic acid i3.74View
556-methyl-2-(propan-2-yl)pyrimidin-4-ol i3.18View
56N-tert-butyl-4-chloro-6-(ethylimino)-1,6-dihydro-1,3,5-triazin-2-amine i4.03View
573,5,6-trichloropyridin-2-ol i4.28View
584,6-dimethyl-1,2-dihydropyrimidin-2-imine i3.09View
59(R)-cyclopropyl(4-methoxyphenyl)(pyrimidin-5-yl)methanol i3.41View
602-{[4-chloro-6-(ethylimino)-1,6-dihydro-1,3,5-triazin-2-yl]amino}-2-methylpropanenitrile i3.69View
61N-tert-butyl-4-chloro-6-imino-1,6-dihydro-1,3,5-triazin-2-amine i3.68View
624,6-dimethoxy-1,2-dihydropyrimidin-2-imine i3.19View
634,6-dimethyl-N-phenylpyrimidin-2-amine i4.84View
64[(6-chloro-3-phenylpyridazin-4-yl)oxy](octylsulfanyl)methanone i5.66View
65(1S)-2-methyl-1-(pyrimidin-5-yl)-1-[4-(trifluoromethoxy)phenyl]propan-1-ol i4.42View
66(R)-(2-chlorophenyl)(4-chlorophenyl)(pyrimidin-5-yl)methanol i4.69View
67N'-(2-chlorobenzenesulfonyl)-N-(6-methoxy-4-methyl-1,2-dihydro-1,3,5-triazin-2-ylidene)carbamimidic acid i3.5View
68N-(2-chloropyridin-4-yl)-N'-phenylcarbamimidic acid i4.49View
692-[(4-amino-3,5-dichloro-6-fluoropyridin-2-yl)oxy]acetic acid i3.41View
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 i5.58View
72methyl 3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-carboxylate i2.92View
73N'-[2-(2-chloroethoxy)benzenesulfonyl]-N-(6-methoxy-4-methyl-1,2-dihydro-1,3,5-triazin-2-ylidene)carbamimidic acid i3.6View
74N-(2,4-difluorophenyl)-2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxamide i6.22View
752-{[(2S)-1-(4-phenoxyphenoxy)propan-2-yl]oxy}pyridine i5.9View
76[6-(difluoromethyl)-4-(2-methylpropyl)-5-[(methylsulfanyl)carbonyl]-2-(trifluoromethyl)pyridin-3-yl](methylsulfanyl)methanone i4.46View
77N'-(4,6-dimethoxypyrimidin-2-yl)-N-{[3-(trifluoromethyl)pyridin-2-yl]sulfonyl}carbamimidic acid i4.21View
784-methyl-N-phenyl-6-(prop-1-yn-1-yl)pyrimidin-2-amine i5.55View
79{[(2Z)-3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene]amino}formonitrile i3.47View
802-({[(4,6-dimethoxypyrimidin-2-yl)-C-hydroxycarbonimidoyl]amino}sulfonyl)-N,N-dimethylpyridine-3-carboxamide i3.66View
815-(methoxymethyl)-2-[(5R)-5-methyl-4-oxo-5-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyridine-3-carboxylic acid i3.4View
82(2R)-2-{4-[(5-chloro-3-fluoropyridin-2-yl)oxy]phenoxy}propanoic acid i4.49View
833-(ethanesulfonyl)pyridine-2-sulfonamide i3.13View
84methyl 2-(difluoromethyl)-5-(4,5-dihydro-1,3-thiazol-2-yl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate i4.81View
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 i3.05View
86N'-(4,6-dimethoxypyrimidin-2-yl)-N-{[3-(ethanesulfonyl)pyridin-2-yl]sulfonyl}carbamimidic acid i3.08View
876-methyl-4-[(E)-[(pyridin-3-yl)methylidene]amino]-4,5-dihydro-1,2,4-triazin-3-ol i3.4View
88(E)-N-[(6-chloropyridin-3-yl)methyl]-N'-cyano-N-methylethanimidamide i3.65View
89N-(4-fluorophenyl)-6-[3-(trifluoromethyl)phenoxy]pyridine-2-carboximidic acid i5.92View
902-chloro-5-{[2-(nitroamino)-4,5-dihydro-1H-imidazol-1-yl]methyl}pyridine i3.48View
91oxetan-3-yl 2-({[(4,6-dimethylpyrimidin-2-yl)-C-hydroxycarbonimidoyl]amino}sulfonyl)benzoate i3.66View
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
972,6-dichloro-N-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methyl}benzene-1-carboximidic acid i5.33View

Bibliography

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