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10967/83 - QDB Compounds

QsarDB Repository

Aptula, A.O.; Jeliazkova, N.G.; Schultz, T.W.; Cronin, M.T.D. The Better Predictive Model: High q2 for the Training Set or Low Root Mean Square Error of Prediction for the Test Set?. QSAR Comb. Sci. 2005, 24, 3, 385–396.

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 Resorcinol Polar narcotic View
204 4-(4-hydroxyphenyl)-2-butanone Polar narcotic View
205 3-methoxyphenol Polar narcotic View
206 Ethyl-4-hydroxy-3-methoxyphenyl acetate 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. Aptula, A. O.; Jeliazkova, N. G.; Schultz, T. W.; Cronin, M. T. D. The Better Predictive Model: High q2 for the Training Set or Low Root Mean Square Error of Prediction for the Test Set?. QSAR Comb. Sci. 2005, 24, 385–396. http://dx.doi.org/10.1002/qsar.200430909

  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.