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10967/30 - QDB Compounds

QsarDB Repository

Cronin, M.T.D.; Aptula, A.O.; Duffy, J.C.; Netzeva, T.I.; Rowe, P.H.; Valkova, I.V.; Schultz, T.W. Comparative assessment of methods to develop QSARs for the prediction of the toxicity of phenols to Tetrahymena pyriformis. Chemosphere 2002, 49, 10, 1201–1221.

250 compounds | Property MOA: Mode of action

ID Name MOA Details
1 4-Hydroxyphenylacetic acid Polar narcotic View
2 3-Hydroxybenzyl alcohol Polar narcotic View
3 4-Carboxylphenol Polar narcotic View
4 3-Hydroxy-4-methoxybenzyl alcohol Polar narcotic View
5 4-Hydroxy-3-methoxybenzylamine HCl Polar narcotic View
6 4-Hydroxyphenethyl alcohol Polar narcotic View
7 3-Carboxylphenol Polar narcotic View
8 4-Hydroxybenzamide Polar narcotic View
9 4-Hydroxy-3-methoxybenzyl alcohol Polar narcotic View
10 2,6-Dimethoxyphenol Polar narcotic View
11 2,4,6-Tris(dimethylaminomethyl)phenol Polar narcotic View
12 Salicylic acid Polar narcotic View
13 2-Methoxyphenol Polar narcotic View
14 5-Methylresorcinol Polar narcotic View
15 4-Methylcyanophenol Polar narcotic View
16 3-Hydroxyacetophenone Polar narcotic View
17 2-Ethoxyphenol Polar narcotic View
18 4-Acetylphenol Polar narcotic View
19 3-Ethoxy-4-methoxyphenol Polar narcotic View
20 2-Methylphenol Polar narcotic View
21 2-Hydroxybenzamide Polar narcotic View
22 Phenol Polar narcotic View
23 4-Methylphenol Polar narcotic View
24 4-Hydroxy-3-methoxyphenethyl alcohol Polar narcotic View
25 3-Acetamidophenol Polar narcotic View
26 3-Hydroxy-4-methoxybenzaldehyde Polar narcotic View
27 4-Hydroxy-3-methoxyacetophenone Polar narcotic View
28 3,5-Dimethoxyphenol Polar narcotic View
29 2-Hydroxyethylsalicylate Polar narcotic View
30 3-Methylphenol Polar narcotic View
31 Methyl-3-hydroxybenzoate Polar narcotic View
32 3-Methoxy-4-hydroxybenzaldehyde Polar narcotic View
33 4-Hydroxy-3-methoxybenzonitrile Polar narcotic View
34 3-Ethoxy-4-hydroxybenzaldehyde Polar narcotic View
35 4-Fluorophenol Polar narcotic View
36 2-Cyanophenol Polar narcotic View
37 5-Fluoro-2-hydroxyacetophenone Polar narcotic View
38 2,4-Dimethylphenol Polar narcotic View
39 2-Hydroxyacetophenone Polar narcotic View
40 2,5-Dimethylphenol Polar narcotic View
41 Methyl-4-hydroxybenzoate Polar narcotic View
42 3,5-Dimethylphenol Polar narcotic View
43 4'-Hydroxypropiophenone Polar narcotic View
44 2,3-Dimethylphenol Polar narcotic View
45 3,4-Dimethylphenol Polar narcotic View
46 2-Ethylphenol Polar narcotic View
47 Syringaldehyde Polar narcotic View
48 Salicylhydrazide Polar narcotic View
49 2-Chlorophenol Polar narcotic View
50 4-Hydroxy-2-methylacetophenone Polar narcotic View
51 4-Ethylphenol Polar narcotic View
52 3-Ethylphenol Polar narcotic View
53 Salicylaldoxime Polar narcotic View
54 2,3,6-Trimethylphenol Polar narcotic View
55 2,4,6-Trimethylphenol Polar narcotic View
56 2-Hydroxy-5-methylacetophenone Polar narcotic View
57 2-Bromophenol Polar narcotic View
58 5-Bromo-2-hydroxybenzylalcohol Polar narcotic View
59 2,3,5-Trimethylphenol Polar narcotic View
60 3-Methoxysalicylaldehyde Polar narcotic View
61 Salicylhydroxamic acid Polar narcotic View
62 2-Chloro-5-methylphenol Polar narcotic View
63 4-Allyl-2-methoxyphenol Polar narcotic View
64 2-Hydroxybenzaldehyde Polar narcotic View
65 2,6-Difluorophenol Polar narcotic View
66 Ethyl-3-hydroxybenzoate Polar narcotic View
67 4-Cyanophenol Polar narcotic View
68 4-Propyloxyphenol Polar narcotic View
69 4-Chlorophenol Polar narcotic View
70 Ethyl-4-hydroxybenzoate Polar narcotic View
71 5-Methyl-2-nitrophenol Polar narcotic View
72 2-Bromo-4-methylphenol Polar narcotic View
73 2,4-Difluorophenol Polar narcotic View
74 3-Isopropylphenol Polar narcotic View
75 5-Bromovanillin Polar narcotic View
76 α,α,α-Trifluoro-4-cresol Polar narcotic View
77 Methyl-4-methoxysalicylate Polar narcotic View
78 4-Bromophenol Polar narcotic View
79 2-Chloro-4,5-dimethylphenol Polar narcotic View
80 4-Butoxyphenol Polar narcotic View
81 4-Chloro-2-methylphenol Polar narcotic View
82 3-Tert-butylphenol Polar narcotic View
83 2,6-Dichlorophenol Polar narcotic View
84 2-Methoxy-4-propenylphenol Polar narcotic View
85 3-Chloro-5-methoxyphenol Polar narcotic View
86 4-Chloro-3-methylphenol Polar narcotic View
87 2-Isopropylphenol Polar narcotic View
88 2,6-Dichloro-4-fluorophenol Polar narcotic View
89 4-Iodophenol Polar narcotic View
90 2,2'-Biphenol Polar narcotic View
91 4-Tert-butylphenol Polar narcotic View
92 3,4,5-Trimethylphenol Polar narcotic View
93 2,2',4,4'-Tetrahydroxybenzophenone Polar narcotic View
94 4-Sec-butylphenol Polar narcotic View
95 3-Hydroxydiphenylamine Polar narcotic View
96 4-Hydroxybenzophenone Polar narcotic View
97 2,4-Dichlorophenol Polar narcotic View
98 2,4,6-Tribromoresorcinol Polar narcotic View
99 Benzyl-4-hydroxyphenyl ketone Polar narcotic View
100 4-Chloro-3-ethylphenol Polar narcotic View
101 2-Phenylphenol Polar narcotic View
102 2,5-Dichlorophenol Polar narcotic View
103 3-Chloro-4-fluorophenol Polar narcotic View
104 3-Bromophenol Polar narcotic View
105 6-Tert-butyl-2,4-dimethylphenol Polar narcotic View
106 4-Chloro-3,5-dimethylphenol Polar narcotic View
107 2-Hydroxybenzophenone Polar narcotic View
108 4-Tert-pentylphenol Polar narcotic View
109 4-Bromo-3,5-dimethylphenol Polar narcotic View
110 4-Bromo-6-chloro-2-cresol Polar narcotic View
111 4-Cyclopentylphenol Polar narcotic View
112 2-Tert-butylphenol Polar narcotic View
113 2-Tert-butyl-4-methylphenol Polar narcotic View
114 2-Hydroxydiphenylmethane Polar narcotic View
115 Butyl-4-hydroxybenzoate Polar narcotic View
116 3-Phenylphenol Polar narcotic View
117 n-Pentyloxyphenol Polar narcotic View
118 2,4-Dibromophenol Polar narcotic View
119 2,4,6-Trichlorophenol Polar narcotic View
120 2-Hydroxy-4-methoxybenzophenone Polar narcotic View
121 Isoamyl-4-hydroxybenzoate Polar narcotic View
122 3,5-Dichlorosalicylaldehyde Polar narcotic View
123 4-Cyclohexylphenol Polar narcotic View
124 3,5-Dichlorophenol Polar narcotic View
125 3,5-Di-tert-butylphenol Polar narcotic View
126 3,5-Dibromosalicylaldehyde Polar narcotic View
127 3,4-Dichlorophenol Polar narcotic View
128 4-Bromo-2,6-dichlorophenol Polar narcotic View
129 2,6-Di-tert-butyl-4-methylphenol Polar narcotic View
130 4-Chloro-2-isopropyl-5-methylphenol Polar narcotic View
131 2,4,6-Tribromophenol Polar narcotic View
132 4-Heptyloxyphenol Polar narcotic View
133 4-Tert-octylphenol Polar narcotic View
134 4-(4-Bromophenyl)phenol Polar narcotic View
135 3,5-Diiododsalicylaldehyde Polar narcotic View
136 2,3,5-Trichlorophenol Polar narcotic View
137 4-Nonylphenol Polar narcotic View
138 Nonyl-4-hydroxybenzoate Polar narcotic View
139 2,4,6-Trinitrophenol Respiratory uncoupler View
140 3,4-Dinitrophenol Respiratory uncoupler View
141 2,6-Dinitrophenol Respiratory uncoupler View
142 2,6-Dichloro-4-nitrophenol Respiratory uncoupler View
143 2,5-Dinitrophenol Respiratory uncoupler View
144 2,4-Dinitrophenol Respiratory uncoupler View
145 2,6-Dinitro-4-cresol Respiratory uncoupler View
146 4-Bromo-2-fluoro-6-nitrophenol Respiratory uncoupler View
147 Pentafluorophenol Respiratory uncoupler View
148 4,6-Dinitro-2-methylphenol Respiratory uncoupler View
149 2,4-Dichloro-6-nitrophenol Respiratory uncoupler View
150 Pentachlorophenol Respiratory uncoupler View
151 2,3,5,6-Tetrachlorophenol Respiratory uncoupler View
152 Pentabromophenol Respiratory uncoupler View
153 2,3,4,5-Tetrachlorophenol Respiratory uncoupler View
154 4-Acetamidophenol Pro-electrophile View
155 3-Aminophenol Pro-electrophile View
156 4-Aminophenol Pro-electrophile View
157 3-Methylcatechol Pro-electrophile View
158 2-Amino-4-tert-butylphenol Pro-electrophile View
159 4-Methylcatechol Pro-electrophile View
160 1,2,4-Trihydroxybenzene Pro-electrophile View
161 Hydroquinone Pro-electrophile View
162 Catechol Pro-electrophile View
163 2-Amino-4-chlorophenol Pro-electrophile View
164 1,2,3-Trihydroxybenzene Pro-electrophile View
165 2-Aminophenol Pro-electrophile View
166 4-Chlorocatechol Pro-electrophile View
167 Chlorohydroquinone Pro-electrophile View
168 4-Amino-2-cresol Pro-electrophile View
169 2,3-Dimethylhydroquinone Pro-electrophile View
170 4-Amino-2,3-dimethylphenol Pro-electrophile View
171 Bromohydroquinone Pro-electrophile View
172 Tetrachlorocatechol Pro-electrophile View
173 Phenylhydroquinone Pro-electrophile View
174 3,5-Di-tert-butylcatechol Pro-electrophile View
175 Methoxyhydroquinone Pro-electrophile View
176 3-Hydroxy-4-nitrobenzaldehyde Soft electrophile View
177 5-Hydroxy-2-nitrobenzaldehyde Soft electrophile View
178 2-Amino-4-nitrophenol Soft electrophile View
179 4-Methyl-2-nitrophenol Soft electrophile View
180 4-Hydroxy-3-nitrobenzaldehyde Soft electrophile View
181 4-Nitrosophenol Soft electrophile View
182 2-Nitroresorcinol Soft electrophile View
183 4-Methyl-3-nitrophenol Soft electrophile View
184 2-Chloromethyl-4-nitrophenol Soft electrophile View
185 2-Bromo-2'-hydroxy-5'-nitroacetanilide Soft electrophile View
186 4-Amino-2-nitrophenol Soft electrophile View
187 2-Fluoro-4-nitrophenol Soft electrophile View
188 5-Fluoro-2-nitrophenol Soft electrophile View
189 4-Nitrocatechol Soft electrophile View
190 2-Amino-4-chloro-5-nitrophenol Soft electrophile View
191 4-Fluoro-2-nitrophenol Soft electrophile View
192 4-Nitrophenol Soft electrophile View
193 2-Chloro-4-nitrophenol Soft electrophile View
194 4-Chloro-6-nitro-3-cresol Soft electrophile View
195 3-Methyl-4-nitrophenol Soft electrophile View
196 4-Bromo-2-nitrophenol Soft electrophile View
197 4-Chloro-2-nitrophenol Soft electrophile View
198 Tetrabromocatechol Pro-redox cycler View
199 Tetramethylhydroquinone Pro-redox cycler View
200 Tetrachlorohydroquinone Pro-redox cycler View
201 1,3,5-Trihydroxybenzene Polar narcotic View
202 2-Hydroxybenzylalcohol Polar narcotic View
203 Resorscinol Polar narcotic View
204 4-(4-Hydroxyphenyl)-2-butanone Polar narcotic View
205 3-Methoxyphenol Polar narcotic View
206 Ethyl-4-hydroxy-3-methoxyphenylacetate Polar narcotic View
207 4-Methoxyphenol Polar narcotic View
208 3-Cyanophenol Polar narcotic View
209 4-Ethoxyphenol Polar narcotic View
210 4-Hydroxypropiophenone Polar narcotic View
211 3-Hydroxybenzaldehyde Polar narcotic View
212 4-Chlororesorcinol Polar narcotic View
213 2-Fluorophenol Polar narcotic View
214 4-Hydroxybenzaldehyde Polar narcotic View
215 2-Allylphenol Polar narcotic View
216 3-Fluorophenol Polar narcotic View
217 4-Isopropylphenol Polar narcotic View
218 2-Hydroxy-4-methoxyacetophenone Polar narcotic View
219 3-Methyl-2-nitrophenol Polar narcotic View
220 4-Propylphenol Polar narcotic View
221 2-Hydroxy-4,5-dimethylacetophenone Polar narcotic View
222 2-Methyl-3-nitrophenol Polar narcotic View
223 3-Chlorophenol Polar narcotic View
224 4,6-Dichlororesorcinol Polar narcotic View
225 4-Benzyloxyphenol Polar narcotic View
226 3-Iodophenol Polar narcotic View
227 4-Bromo-2,6-dimethylphenol Polar narcotic View
228 2,3-Dichlorophenol Polar narcotic View
229 5-Pentylresorcinol Polar narcotic View
230 4-Phenylphenol Polar narcotic View
231 Benzyl-4-hydroxybenzoate Polar narcotic View
232 4-Hexyloxyphenol Polar narcotic View
233 4-Hexylresorcinol Polar narcotic View
234 2,4,5-Trichlorophenol Polar narcotic View
235 2-Ethylhexyl-4'-hydroxybenzoate Polar narcotic View
236 2,3-Dinitrophenol Respiratory uncoupler View
237 2,3,5,6-Tetrafluorophenol Respiratory uncoupler View
238 2,6-Diiodo-4-nitrophenol Respiratory uncoupler View
239 3,4,5,6-Tetrabromo-2-cresol Respiratory uncoupler View
240 2,4-Diaminophenol Pro-electrophile View
241 5-Amino-2-methoxyphenol Pro-electrophile View
242 6-Amino-2,4-dimethylphenol Pro-electrophile View
243 Trimethylhydroquinone Pro-electrophile View
244 Methylhydroquinone Pro-electrophile View
245 3-Nitrophenol Soft electrophile View
246 2-Nitrophenol Soft electrophile View
247 3-Fluoro-4-nitrophenol Soft electrophile View
248 2,6-Dibromo-4-nitrophenol Soft electrophile View
249 4-Nitro-3-(trifluoromethyl)phenol Soft electrophile View
250 Tetrafluorohydroquinone Pro-redox cycler View

Bibliography

  1. Cronin, M. T. D.; Aptula, A. O.; Duffy, J. C.; Netzeva, T. I.; Rowe, P. H.; Valkova, I. V.; Schultz, T. W. Comparative assessment of methods to develop QSARs for the prediction of the toxicity of phenols to Tetrahymena pyriformis. Chemosphere 2002, 49, 1201–1221. http://dx.doi.org/10.1016/S0045-6535(02)00508-8

  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

  3. Schultz, T. W.; Sinks, G. D.; Cronin, M. T. D. Identification of Mechanisms of Toxic Action of Phenols to Tetrahymena pyriformis from Molecular Descriptors. In Quantitative Structure-Activity Relationships in Environmental Sciences; Chen, F.; Schüürmann, G., Eds.; SETAC Press; 1997.