10967/12 - QDB Compounds

QsarDB Repository

Schüürmann, G.; Aptula, A.O.; Kühne, R.; Ebert, R.U. Stepwise Discrimination between Four Modes of Toxic Action of Phenols in the Tetrahymena pyriformis Assay. Chem. Res. Toxicol. 2003, 16, 8, 974–987.

220 compounds | Property logIGC50: 2-day Tetrahymena toxicity as log(IGC50) [log(mol/L)]

IDNamelogIGC50Details
14-hydroxyphenylacetic acid-1.500View
21,3,5-trihydroxybenzene-1.736View
33-hydroxybenzyl alcohol-1.957View
44-hydroxybenzoic acid-1.979View
53-hydroxy-4-methoxybenzyl alcohol-2.010View
64-hydroxy-3-methoxybenzylamine-2.030View
72-hydroxybenzyl alcohol-2.046View
84-hydroxyphenethyl alcohol-2.174View
93-hydroxybenzoic acid-2.186View
104-hydroxybenzamide-2.220View
114-hydroxy-3-methoxybenzyl alcohol-2.300View
12resorcinol-2.348View
132,6-dimethoxyphenol-2.402View
142,4,6-tris-(dimethylaminomethyl)phenol-2.480View
15salicylic acid-2.488View
162-methoxyphenol-2.490View
175-methylresorcinol-2.611View
184-hydroxybenzylcyanide-2.616View
193-hydroxyacetophenone-2.619View
202-ethoxyphenol-2.642View
213-methoxyphenol-2.674View
224-hydroxyacetophenone-2.698View
233-ethoxy-4-methoxyphenol-2.701View
242-cresol-2.705View
25salicylamide-2.758View
26ethyl-4-hydroxy-3-methoxyphenylacetate-2.770View
27phenol-2.792View
284-cresol-2.816View
294-hydroxy-3-methoxyphenethyl alcohol-2.820View
303-acetamidophenol-2.845View
314-methoxyphenol-2.857View
32isovanillin-2.859View
334-hydroxy-3-methoxyacetophenone-2.880View
343,5-dimethoxyphenol-2.908View
352-hydroxyethylsalicylate-2.920View
363-cyanophenol-2.936View
373-cresol-2.937View
38methyl-3-hydroxybenzoate-2.954View
39vanillin-2.970View
404-hydroxy-3-methoxybenzonitrile-2.970View
414-ethoxyphenol-3.013View
423-ethoxy-4-hydroxybenzaldehyde-3.015View
434-fluorophenol-3.017View
442-cyanophenol-3.034View
455-fluoro-2-hydroxyacetophenone-3.040View
464-hydroxypropiophenone-3.053View
472,4-dimethylphenol-3.070View
482-hydroxyacetophenone-3.078View
492,5-dimethylphenol-3.081View
50methyl-4-hydroxybenzoate-3.084View
513-hydroxybenzaldehyde-3.085View
523,5-dimethylphenol-3.113View
532,3-dimethylphenol-3.122View
543,4-dimethylphenol-3.122View
554-chlororesorcinol-3.125View
562-ethylphenol-3.160View
57syringaldehyde-3.168View
58salicylhydrazide-3.181View
592-chlorophenol-3.183View
602-fluorophenol-3.185View
614-hydroxy-2-methylacetophenone-3.190View
624-ethylphenol-3.205View
633-ethylphenol-3.228View
64salicylaldoxime-3.253View
654-hydroxybenzaldehyde-3.266View
662,3,6-trimethylphenol-3.277View
672,4,6-trimethylphenol-3.281View
682-hydroxy-5-methylacetophenone-3.310View
692-bromophenol-3.330View
702-allylphenol-3.334View
715-bromo-2-hydroxybenzyl alcohol-3.343View
722,3,5-trimethylphenol-3.360View
732-vanillin-3.377View
74salicylhydroxamic acid-3.379View
753-fluorophenol-3.381View
762-chloro-5-methylphenol-3.393View
774-allyl-2-methoxyphenol-3.420View
78salicylaldehyde-3.424View
792,6-difluorophenol-3.471View
804-isopropylphenol-3.473View
81ethyl-3-hydroxybenzoate-3.478View
824-cyanophenol-3.516View
834-chlorophenol-3.545View
842-hydroxy-4-methoxyacetophenone-3.550View
85ethyl-4-hydroxybenzoate-3.573View
862-bromo-4-methylphenol-3.599View
872,4-difluorophenol-3.604View
883-isopropylphenol-3.612View
895-bromovanillin-3.617View
90α,α,α-trifluoro-4-cresol-3.618View
91methyl-4-methoxysalicylate-3.620View
924-propylphenol-3.643View
934-bromophenol-3.680View
942-chloro-4,5-dimethylphenol-3.688View
954-butoxyphenol-3.701View
964-chloro-2-methylphenol-3.701View
972-hydroxy-4,5-dimethylacetophenone-3.707View
983-(tert)-butylphenol-3.730View
992,6-dichlorophenol-3.735View
1002-methoxy-4-propenylphenol-3.750View
1013-chloro-5-methoxyphenol-3.757View
1024-chloro-3-methylphenol-3.796View
1032-isopropylphenol-3.798View
1042,6-dichloro-4-fluorophenol-3.804View
1054-iodophenol-3.854View
1063-chlorophenol-3.871View
1074-(tert)-butylphenol-3.914View
1083,4,5-trimethylphenol-3.932View
1094,6-dichlororesorcinol-3.967View
1104-(sec)-butylphenol-3.979View
1114-hydroxybenzophenone-4.024View
1122,4-dichlorophenol-4.036View
1134-benzyloxyphenol-4.038View
1142,4,6-tribromoresorcinol-4.060View
1154-chloro-3-ethylphenol-4.081View
1162-phenylphenol-4.094View
1173-iodophenol-4.119View
1182,5-dichlorophenol-4.125View
1193-chloro-4-fluorophenol-4.131View
1203-bromophenol-4.145View
1216-(tert)-butyl-2,4-dimethylphenol-4.157View
1224-bromo-2,6-dimethylphenol-4.167View
1234-chloro-3,5-dimethylphenol-4.201View
1244-(tert)-pentylphenol-4.229View
1254-bromo-3,5-dimethylphenol-4.268View
1262,3-dichlorophenol-4.276View
1274-bromo-6-chloro-2-cresol-4.276View
1284-cyclopentylphenol-4.292View
1292-(tert)-butylphenol-4.295View
1302-(tert)-butyl-4-methylphenol-4.301View
1315-pentylresorcinol-4.306View
1323-phenylphenol-4.351View
1334-phenylphenol-4.393View
1342,4-dibromophenol-4.398View
1352,4,6-trichlorophenol-4.410View
1362-hydroxy-4-methoxybenzophenone-4.420View
1373,5-dichlorosalicylaldehyde-4.550View
1383,5-dichlorophenol-4.569View
1393,5-di-(tert)-butylphenol-4.638View
1404-hexyloxyphenol-4.638View
1413,5-dibromosalicylaldehyde-4.638View
1423,4-dichlorophenol-4.745View
1434-bromo-2,6-dichlorophenol-4.778View
1442,6-di-(tert)-butyl-4-methylphenol-4.796View
1454-hexylresorcinol-4.798View
1464-chloro-2-isopropyl-5-methylphenol-4.854View
1472,4,6-tribromophenol-5.030View
1484-heptyloxyphenol-5.033View
1494-(tert)-octylphenol-5.097View
1502,4,5-trichlorophenol-5.097View
1513,5-diiodosalicylaldehyde-5.340View
1522,3,5-trichlorophenol-5.373View
153nonylphenol-5.468View
1542,4,6-trinitrophenol-2.845View
1553,4-dinitrophenol-3.266View
1562,3-dinitrophenol-3.463View
1572,6-dinitrophenol-3.539View
1582,6-dichloro-4-nitrophenol-3.632View
1592,5-dinitrophenol-3.950View
1602,4-dinitrophenol-4.077View
1612,3,5,6-tetrafluorophenol-4.167View
1622,6-dinitro-4-cresol-4.229View
1632,6-dibromo-4-nitrophenol-4.356View
164pentafluorophenol-4.638View
1652,6-diiodo-4-nitrophenol-4.712View
1664,6-dinitro-2-cresol-4.721View
1672,4-dichloro-6-nitrophenol-4.745View
168pentachlorophenol-5.049View
1692,3,5,6-tetrachlorophenol-5.222View
1703,4,5,6-tetrabromo-2-cresol-5.574View
171pentabromophenol-5.664View
1722,3,4,5-tetrachlorophenol-5.712View
1734-acetamidophenol-2.180View
1743-aminophenol-2.476View
1754-aminophenol-2.924View
1762,4-diaminophenol-3.127View
1773-methylcatechol-3.280View
1782-amino-4-(tert)-butylphenol-3.366View
1794-methylcatechol-3.368View
1801,2,4-trihydroxybenzene-3.439View
1815-amino-2-methoxyphenol-3.450View
182hydroquinone-3.473View
183catechol-3.752View
1845-chloro-2-hydroxyaniline-3.775View
1851,2,3-trihydroxybenzene-3.850View
1866-amino-2,4-dimethylphenol-3.886View
1872-aminophenol-3.939View
1884-chlorocatechol-4.061View
189chlorohydroquinone-4.262View
1904-amino-2-cresol-4.307View
191trimethylhydroquinone-4.342View
1922,3-dimethylhydroquinone-4.413View
1934-amino-2,3-dimethylphenol-4.440View
194bromohydroquinone-4.678View
195methylhydroquinone-4.858View
196phenylhydroquinone-5.005View
1973,5-di-(tert)-butylcatechol-5.109View
198methoxyhydroquinone-5.202View
1993-hydroxy-4-nitrobenzaldehyde-3.270View
2005-hydroxy-2-nitrobenzaldehyde-3.330View
2012-amino-4-nitrophenol-3.475View
2023-nitrophenol-3.506View
2034-methyl-2-nitrophenol-3.571View
2044-hydroxy-3-nitrobenzaldehyde-3.610View
2054-nitrosophenol-3.654View
2062-nitroresorcinol-3.658View
2072-nitrophenol-3.670View
2084-methyl-3-nitrophenol-3.740View
2092-chloromethyl-4-nitrophenol-3.750View
2104-amino-2-nitrophenol-3.879View
2113-fluoro-4-nitrophenol-3.935View
2125-fluoro-2-nitrophenol-4.125View
2134-nitrocatechol-4.170View
2142-amino-4-chloro-5-nitrophenol-4.174View
2154-nitrophenol-4.420View
2162-chloro-4-nitrophenol-4.585View
2174-chloro-6-nitro-3-cresol-4.638View
2184-nitro-3-(trifluoromethyl)phenol-4.652View
2193-methyl-4-nitrophenol-4.729View
2204-chloro-2-nitrophenol-5.053View

Bibliography

  1. Schüürmann, G.; Aptula, A. O.; Kühne, R.; Ebert, R. U. Stepwise Discrimination between Four Modes of Toxic Action of Phenols in the Tetrahymena pyriformis Assay. Chem. Res. Toxicol. 2003, 16, 974–987. http://dx.doi.org/10.1021/tx0340504

  2. Aptula, A. O.; Netzeva, T. I.; Valkova, I. V.; Cronin, M. T. D.; Schultz, T. W.; Kühne, R.; Schüürmann, G. Multivariate Discrimination between Modes of Toxic Action of Phenols. Quant. Struct.-Act. Relat. 2002, 21, 12–22. http://dx.doi.org/10.1002/1521-3838(200205)21:1<12::AID-QSAR12>3.0.CO;2-M