10967/32 - QDB Compounds

QsarDB Repository

Ren, S.; Frymier, P.D.; Schultz, T.W. An exploratory study of the use of multivariate techniques to determine mechanisms of toxic action. Ecotoxicol. Environ. Saf. 2003, 55, 1, 86–97.

337 compounds | Property pIGC50: 40-h Tetrahymena toxicity as log(1/IGC50) [log(L/mmol)]

IDNamepIGC50Details
1Ethylcarbamate-1.65View
2Benzamide-0.91View
3Ethanol-2.31View
4Methanol-2.72View
52-Propanol-1.88View
6Acetone-2.15View
7Dimethylsulfoxide-2.49View
81-Propanol-1.75View
91-Butanol-1.43View
101-Pentanol-1.07View
11Acetonitrile-2.28View
122-Methyl-2-propanol-1.79View
132-Methyl-1-propanol-1.37View
142-Butanone-1.75View
15Naphthalene-0.12View
16Quinoline0.09View
17N,N-Diethylaniline0.67View
18Biphenyl1.05View
19Benzothiazole-0.03View
201,2-Dichlorobenzene0.53View
213,4-Dichlorotoluene1.22View
223-Pentanone-1.46View
23Isopropylbenzene0.69View
24Acetophenone-0.46View
25A,A-Dimethylbenzene propanol-0.07View
26N,N-Dimethylbenzylamine0.12View
27N-Butylbenzene1.25View
282-Ethyl-1-hexanol0.17View
295-Ethyl-2-methylpyridine-0.18View
30Propionitrile-1.97View
312-Pentanone-1.44View
324-Methyl-2-pentanone-1.21View
33Bromobenzene0.08View
344-Methylpyridine-0.88View
35Cyclohexanol-0.77View
363-Methylpyridine-0.99View
372-Methylpyridine-1.01View
38Pyrrole-1.09View
395-Methyl-2-hexanone-0.65View
402-Heptanone-0.49View
416-Methyl-5-hepten-2-one-0.45View
422-Octanone-0.15View
431-Hexanol-0.38View
441-Heptanol0.10View
451-Octanol0.58View
462-Undecanone1.50View
47Decylalcohol1.34View
481-Tridecanol2.37View
49Benzophenone0.87View
501,2,4-Trichlorobenzene1.08View
51N,N-Dimethylaniline0.28View
52Dibenzofuran1.42View
531-Nonanol0.86View
545-Nonanone0.07View
552-Tolunitrile-0.24View
56N-Amylbenzene1.79View
573-Methyl-2-butanone-1.17View
582-Hexanone-1.34View
592-Tridecanone2.12View
602-Decanone0.58View
612-Nonanone0.66View
62Cis-3-Hexen-1-ol-0.81View
634-Phenylpyridine0.66View
64Octylcyanide0.62View
65Undecylcyanide1.90View
665-Chloro-2-pyridinol-0.75View
671-Hexen-3-ol-0.81View
681,2-bis-(4-Pyridyl)-ethane-0.03View
692-Dimethylaminopyridine-0.55View
702-Dodecanone1.67View
714-Bromophenyl-3-pyridylketone0.82View
724-Benzoylpyridine-0.09View
736-Chloro-2-picoline-0.48View
74Acrylamide-0.79View
75Nitrobenzene0.14View
763-Nitrotoluene0.42View
77Dibutylfumarate1.49View
782-Methyl-3-butyn-2-ol-1.49View
79Acetoneoxime-1.25View
802-Phenyl-3-butyn-2-ol-0.18View
814-Pentyn-2-ol-1.63View
823-Bromothiophene-0.04View
831,4-Dicyanobutane-1.54View
843-Methyl-1-pentyn-3-ol-1.32View
85Cyclohexanoneoxime-0.80View
86N,N-Diethylacetamide-1.54View
87Anthranilamide(2-aminobenzamide)-0.87View
882-Acetyl-1-methylpyrrole-0.69View
892',3',4'-Trichloroacetophenone1.34View
902',4'-Dichloroacetophenone0.62View
914-Nitrophenylphenylether1.58View
92Triphenylphosphineoxide0.77View
93Triphenylphosphate1.81View
94Carbontetrachloride-0.02View
95Chloroacetonitrile0.85View
96Malononitrile0.22View
971,2,4-Trichlorobenzene1.08View
98Trans-3-Hexen-1-ol-0.78View
99N-Propylsulfide0.00View
100Toluene-0.50View
1014-Xylene0.12View
102Butylsulfide1.04View
1031-Benzoylacetone0.57View
104Acetaldoxime-0.89View
1052-Butanoneoxime-1.07View
106γ-Decanolactone0.49View
1071-Bromohexane0.94View
1085-Methyl-2-hexanone-0.65View
1091-Bromoheptane1.49View
1102,3-Benzofuran-0.11View
1111-Bromooctane1.87View
1122-Methylimidazole-0.91View
1132,4,5-Tribromoimidazole1.43View
1141-Methylpiperazine-0.96View
1152,4,5-Trimethyloxazole-1.01View
116Cyclohexanone-1.23View
1173,3-Dimethyl-2-butanone-1.44View
1182-Methyl-2,4-pentanediol-1.96View
1191-(2-Aminioethyl)piperazine-0.79View
120Methyl-4-chlorobenzoate0.42View
1211,6-Dicyanohexane-0.77View
1223-Methylindole0.37View
123Flavone1.41View
1242-Ethylpyridine-0.87View
1252,4-Dimethyl-3-pentanol-0.71View
1263-(3-Pyridyl)-1-propanol-0.84View
1274-Chloro-3-methylphenol0.80View
128Aniline0.11View
1292-Hydroxybenzamide-0.24View
130Dicumarol1.70View
1314-tert-Pentylphenol1.23View
1322,4,6-Trichlorophenol1.41View
1332-Hydroxybenzaldehyde0.42View
1341-Naphthol0.75View
1352-Phenylphenol1.09View
1363,5-Dibromosalicylaldehyde1.65View
137Salicylaldoxime0.25View
1382,4-Dihydroxybenzaldehyde0.73View
1392-Methylphenol-0.29View
1402-Chloroaniline-0.25View
1412-Chlorophenol0.18View
1424-tert-Butylphenol0.91View
143Benzylamine-0.24View
144N-Methylaniline0.06View
1452-Cyanopyridine-0.83View
1464-Acetamidophenol-0.82View
1474-Butylaniline1.07View
148Nonylphenol2.47View
1492,4-Dimethylphenol0.14View
1504-Methylphenol-0.16View
1514-Chlorophenol0.54View
1524-Methylaniline-0.05View
153Resorcinol-0.65View
154Phenol-0.32View
155Pyridine-1.32View
1562,4-Dichlorophenol1.04View
1573-Ethoxy-4-hydroxybenaldehyde0.02View
1583-Methoxy-4-hydroxybenaldehyde-0.03View
1594-Ethylphenol0.21View
1602,6-Di(tert)butyl-4-methylphenol1.79View
161Phenyl-4-aminosalicylate1.41View
1623-Methoxysalicylaldehyde0.38View
1633-Methoxyphenol-0.33View
1644-Methoxyphenol-0.14View
165α,α,α,4-Tetrafluoro-o-toluidine-0.02View
1662,4,6-Trimethylphenol0.42View
1674-Ethylaniline0.03View
1684-Ethoxy-2-nitroaniline0.76View
1693-Acetamidophenol-0.16View
1704-Propylphenol0.64View
1713-Cyano-4,6-dimethyl-2-hydroxypyridine-0.70View
1724-Phenoxyphenol1.36View
1732-Amino-5-bromopyridine0.49View
1744-Acetylpyridine-0.87View
175Methyl-4-cyanobenzoate-0.05View
1763-Benzyloxyaniline0.88View
1772-Allylphenol0.33View
178Methyl-2,4-dihydroxybenzoate0.61View
179α,α,α-Tetrafluoro-m-toluidine0.77View
1802,3,6-Trimethylphenol0.28View
1815-Bromovanillin0.62View
182N-Ethylbenzylamine0.22View
1834-Octylaniline2.43View
1846-Chloro-2-pyridinol-0.29View
1852,6-Diisopropylaniline0.78View
1864-Hexyloxyaniline1.38View
187Ethyl-4-aminobenzoate0.70View
188Carbazole0.91View
1892-Bromo-3-pyridinol0.15View
1902-Chloro-3-pyridinol-0.01View
1912-Amino-4-chloro-6-methylpyrimidine-0.47View
1925-Bromosalicylaldehyde1.11View
1935-Chlorosalicylaldehyde1.01View
1942,4-Diaminotoulene-0.66View
1953'-Aminoacetophenone-0.82View
1961,4-bis(3-Aminopropyl)piperazine-0.66View
1972,2'-Methylenebis(3,4,6-trichlorophenol)3.04View
1982,3,4-Trichloroaniline1.35View
1992-Chloro-4-methylaniline0.18View
2003-Cyano-4,6-dimethyl-2-hydrox-0.70View
201Phenyl-4-aminosalicylate1.41View
2023-Benzyloxyaniline0.88View
2032,4,6-Triiodophenol2.67View
2044,6-Dimethyl-2-hydroxybenzaldehyde0.62View
2052,2'-Methylenebis(4-chlorophenol)3.09View
2062,4-Dinitrophenol1.06View
207Hexylaldehyde-0.19View
208Methylacetate-2.00View
209Dibutyladipate0.79View
210Diethylsebacate1.35View
2112-(Ethylamino)ethanol-0.76View
212Diethyladipate-0.24View
213Diethylbenzylmalonate0.71View
214Diethylphthalate0.23View
215Dibutylphthalate1.60View
216Ethylbenzoate-0.01View
217Propylacetate-1.24View
218Ethylhexanoate0.06View
219Butylacetate-0.49View
220Dimethylphthalate-0.44View
221Ethylacetate-1.30View
222Hexylacetate-0.04View
223(tert)Butylacetate-1.49View
224Diethylmalonate-1.03View
225Isovaleraldehyde-0.33View
226Dimethylnitroterephthalate0.43View
227Dibutylsuccinate0.51View
228Dibutylisophthalate1.44View
229Propylamine-0.71View
230Butylamine-0.57View
231Amylamine-0.48View
232Hexylamine-0.22View
233Heptylamine0.21View
234Octylamine0.61View
235Nonulamine1.70View
236Decylamine2.06View
237Undecylamine2.33View
238(+/-)-sec-Butylamine-0.67View
2391,2-Diaminopropane-0.56View
2401,3-Diaminopropane-0.70View
241(+/-)-1,2-Dimethylpropylamine-0.71View
242Pentachlorophenol2.07View
2432,4-Dinitroaniline0.72View
2442,4,6-Bromophenol2.03View
2452,5-Dinitrophenol0.95View
2464,6-Dinitro-2-methylphenol1.73View
2472,6-Dinitrophenol0.54View
248Pentabromophenol2.66View
2492,3,4,6-Tetrachlorophenol2.21View
2504-Phenylazophenol1.66View
251Pentachloropyridine1.71View
2522,3,5,6-Tetrachloroaniline1.89View
2534-(tert)Butyl-2,6-dinitrophenol1.80View
2542,3,4,5-Tetrachlorophenol2.72View
255Allylisothiocyanate2.06View
2562-Methyl-1,4-naphthquinone1.54View
2574-Phenoxybenzaldehyde1.26View
258Methylmethacrylate-1.22View
2591-Chloro-2-nitrobenzene0.63View
260Allylmethacrylate-0.68View
2612-Methylbuteraldehyde-0.39View
2624-Dimethlaminobenzaldhyde0.23View
2631,4-Dinitrobenzene1.30View
264Benzaldehyde-0.01View
2654-Chlorobenzaldehyde0.40View
266Isobutylacrylate0.29View
2672-Propenal1.41View
2683-Butenenitrile-1.48View
269Valeraldehyde-0.13View
2704-Amino-2-nitrophenol0.88View
2712,4-Nitrotoluene0.64View
2721-Chloro-3-nitrobenzene0.73View
2732-Chloro-4-nitroaniline0.75View
2744-Isopropylbenzaldehyde0.67View
2752-Methylvaleraldehyde-0.47View
2762,4-Pentanedione-0.27View
277Butyraldehyde-0.37View
278Ethylacrylate0.52View
2792-Aminoethanol-1.01View
2801-Fluoro-4-nitrobenzene0.10View
2812-Fluorobenzaldehyde0.08View
2823-Pyridincarboxaldehyde-0.15View
2832-Tolualdehyde-0.01View
2842-Nitrobenzaldehyde0.17View
2854-Nitrobenzaldehyde0.20View
2862,4-Dimethoxbenzaldehyde-0.06View
287Methyl-4-nitrobenzoate0.39View
2884-Nitrobenzamide0.18View
289Pentafluorobenzaldehyde0.82View
290Pentafluoroaniline0.26View
2912-Hydroxyethylacrylate0.69View
2922-Hydroxyethylmethacrylate-1.08View
2932,4-Dichlorobenzaldehyde1.04View
2942-Hydroxypropylacrylate0.65View
295Tetrachlorocatechol1.70View
2962-Ethoxyethylmethacrylate-0.78View
297Benzylmethacrylate0.65View
298N-Hexylacrylate0.71View
299Cyclohexylacrylate0.76View
3002,4,5-Trimethoxybenzaldehyde-0.10View
301Isopropylmethacrylate-0.88View
3022-Amino-5-chlorobenzonitrile0.44View
3031,3,5-Trichloro-2,4-dinitrobenzene2.19View
3042-Chloro-5-nitrobenzaldehyde0.53View
3054-Ethoxybenzaldehyde0.07View
3063-Hydroxy-2-nitropyridine0.87View
3071,3-Dichloro-4,6-dinitrobenzene2.60View
3085-Hydroxy-2-nitrobenzaldehyde0.44View
309Methyl-2,5-dichlorobenzoate0.81View
3102,3-Dibromopropanol-0.49View
3113,5-Dibromo-4-hydroxybenzonitrile1.16View
3122,4-Dichlorobenzamide-0.36View
313Diethylchloromalonate0.63View
314N-Vinylcarbazole2.24View
3151,3-Dichloro-4,6-dinitrobenzene2.57View
3162,2,2-Trichloroethanol-0.46View
3172-Chloroethanol-1.42View
3181-Chloro-2-propanol-1.49View
3193-Chloro-1-propanol-1.40View
3202,3,4,5,6-Pentafluoroaniline0.20View
3212,2-Dichloroacetamide-0.98View
3222-Chloro-6-methylbenzonitrile0.46View
3234-Dimethylaminocinnamaldehyde0.52View
3242-Propyn-1-ol-0.74View
3252-Butyn-1,4-diol-1.19View
326Catechol0.75View
3272-Butyn-1-ol-1.43View
3283-Butyn-1-ol-1.84View
3292-Decyn-1-ol0.99View
3303-Butyn-2-ol-0.40View
3311,5-hexadien-3-ol0.25View
3321-Amino-2-propanol-0.93View
333Hexanoicacid-0.20View
334Triethanolamine-1.75View
3351-Amino-2-propanol-0.93View
336Diethanolamine-1.03View
337N,N-Diethylethanolamine-1.50View

Bibliography

  1. Ren, S.; Frymier, P. D.; Schultz, T. W. An exploratory study of the use of multivariate techniques to determine mechanisms of toxic action. Ecotox. Environ. Saf. 2003, 55, 86–97. http://dx.doi.org/10.1016/S0147-6513(02)00132-X