REPOSITORY ABOUT GUIDELINES CITING BLOG

10967/88 - QDB Compounds

QsarDB Repository

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, 1, 12–22.

221 compounds | Property MOA: Mode of action

ID Name MOA Details
1 1,3,5-trihydroxybenzene Polar narcotic View
2 2-(tert)-butyl-4-methylphenol Polar narcotic View
3 2,3,5-trichlorophenol Polar narcotic View
4 2,3,5-trimethylphenol Polar narcotic View
5 2,3,6-trimethylphenol Polar narcotic View
6 2,3-dichlorophenol Polar narcotic View
7 2,3-dimethylphenol Polar narcotic View
8 2,4,5-trichlorophenol Polar narcotic View
9 2,4,6-tribromophenol Polar narcotic View
10 2,4,6-tribromoresorcinol Polar narcotic View
11 2,4,6-trichlorophenol Polar narcotic View
12 2,4,6-trimethylphenol Polar narcotic View
13 2,4,6-tris (dimethylaminomethyl) phenol Polar narcotic View
14 2,4-dibromophenol Polar narcotic View
15 2,4-dichlorophenol Polar narcotic View
16 2,4-difluorophenol Polar narcotic View
17 2,4-dimethylphenol Polar narcotic View
18 2,5-dichlorophenol Polar narcotic View
19 2,5-dimethylphenol Polar narcotic View
20 2,6-di-(tert)-butyl-4-methylphenol Polar narcotic View
21 2,6-dichloro-4-fluorophenol Polar narcotic View
22 2,6-dichlorophenol Polar narcotic View
23 2,6-difluorophenol Polar narcotic View
24 2,6-dimethoxyphenol Polar narcotic View
25 2-allylphenol Polar narcotic View
26 2-bromo-4-methylphenol Polar narcotic View
27 2-bromophenol Polar narcotic View
28 2-chloro-4,5-dimethylphenol Polar narcotic View
29 2-chloro-5-methylphenol Polar narcotic View
30 2-chlorophenol Polar narcotic View
31 2-cyanophenol Polar narcotic View
32 2-ethoxyphenol Polar narcotic View
33 2-ethylphenol Polar narcotic View
34 2-fluorophenol Polar narcotic View
35 2-hydroxy-4,5-dimethylacetophenone Polar narcotic View
36 2-hydroxy-4-methoxyacetophenone Polar narcotic View
37 2-hydroxy-4-methoxybenzophenone Polar narcotic View
38 2-hydroxy-5-methylacetophenone Polar narcotic View
39 2-hydroxyacetophenone Polar narcotic View
40 2-hydroxybenzylalcohol Polar narcotic View
41 2-hydroxyethylsalicylate Polar narcotic View
42 2-isopropylphenol Polar narcotic View
43 2-methoxy-4-propenylphenol Polar narcotic View
44 2-methoxyphenol Polar narcotic View
45 2-phenylphenol Polar narcotic View
46 2-(tert)-butylphenol Polar narcotic View
47 3,4,5-trimethylphenol Polar narcotic View
48 3,4-dichlorophenol Polar narcotic View
49 3,4-dimethylphenol Polar narcotic View
50 3,5-dibromosalicylaldehyde Polar narcotic View
51 3,5-dichlorophenol Polar narcotic View
52 3,5-dichlorosalicylaldehyde Polar narcotic View
53 3,5-diiododsalicylaldehyde Polar narcotic View
54 3,5-dimethoxyphenol Polar narcotic View
55 3,5-dimethylphenol Polar narcotic View
56 3,5-di-(tert)-butylphenol Polar narcotic View
57 3-acetamidophenol Polar narcotic View
58 3-bromophenol Polar narcotic View
59 3-chloro-4-fluorophenol Polar narcotic View
60 3-chloro-5-methoxyphenol Polar narcotic View
61 3-chlorophenol Polar narcotic View
62 3-cyanophenol Polar narcotic View
63 3-ethoxy-4-hydroxybenzaldehyde Polar narcotic View
64 3-ethoxy-4-methoxyphenol Polar narcotic View
65 3-ethylphenol Polar narcotic View
66 3-fluorophenol Polar narcotic View
67 3-hydroxy-4-methoxybenzylalcohol Polar narcotic View
68 3-hydroxyacetophenone Polar narcotic View
69 3-hydroxybenzaldehyde Polar narcotic View
70 3-hydroxybenzoic acid Polar narcotic View
71 3-hydroxybenzylalcohol Polar narcotic View
72 3-iodophenol Polar narcotic View
73 3-isopropylphenol Polar narcotic View
74 3-methoxyphenol Polar narcotic View
75 3-phenylphenol Polar narcotic View
76 3-(tert)-butylphenol Polar narcotic View
77 4-(tert)-octylphenol Polar narcotic View
78 4-(tert)-butylphenol Polar narcotic View
79 4,6-dichlororesorcinol Polar narcotic View
80 4-allyl-2-methoxyphenol Polar narcotic View
81 4-benzyloxyphenol Polar narcotic View
82 4-bromo-2,6-dichlorophenol Polar narcotic View
83 4-bromo-2,6-dimethylphenol Polar narcotic View
84 4-bromo-3,5-dimethylphenol Polar narcotic View
85 4-bromo-6-chloro-2-cresol Polar narcotic View
86 4-bromophenol Polar narcotic View
87 4-butoxyphenol Polar narcotic View
88 4-chloro-2-isopropyl-5-methylphenol Polar narcotic View
89 4-chloro-2-methylphenol Polar narcotic View
90 4-chloro-3,5-dimethylphenol Polar narcotic View
91 4-chloro-3-ethylphenol Polar narcotic View
92 4-chloro-3-methylphenol Polar narcotic View
93 4-chlorophenol Polar narcotic View
94 4-chlororesorcinol Polar narcotic View
95 4-cyanophenol Polar narcotic View
96 4-ethoxyphenol Polar narcotic View
97 4-ethylphenol Polar narcotic View
98 4-fluorophenol Polar narcotic View
99 4-heptyloxyphenol Polar narcotic View
100 4-hexyloxyphenol Polar narcotic View
101 4-hexylresorcinol Polar narcotic View
102 4-hydroxy-2-methylacetophenone Polar narcotic View
103 4-hydroxy-3-methoxyacetophenone Polar narcotic View
104 4-hydroxy-3-methoxybenzonitrile Polar narcotic View
105 4-hydroxy-3-methoxybenzylalcohol Polar narcotic View
106 4-hydroxy-3-methoxybenzylamine Polar narcotic View
107 4-hydroxy-3-methoxyphenethylalcohol Polar narcotic View
108 4-hydroxyacetophenone Polar narcotic View
109 4-hydroxybenzaldehyde Polar narcotic View
110 4-hydroxybenzamide Polar narcotic View
111 4-hydroxybenzoic acid Polar narcotic View
112 4-hydroxybenzophenone Polar narcotic View
113 4-hydroxybenzylcyanide Polar narcotic View
114 4-hydroxyphenethylalcohol Polar narcotic View
115 4-hydroxyphenylacetic acid Polar narcotic View
116 4-hydroxypropiophenone Polar narcotic View
117 4-iodophenol Polar narcotic View
118 4-isopropylphenol Polar narcotic View
119 4-methoxyphenol Polar narcotic View
120 4-phenylphenol Polar narcotic View
121 4-propylphenol Polar narcotic View
122 4-(sec)-butylphenol Polar narcotic View
123 4-(tert)-pentylphenol Polar narcotic View
124 5-bromo-2-hydroxybenzylalcohol Polar narcotic View
125 5-bromovanillin Polar narcotic View
126 5-fluoro-2-hydroxyacetophenone Polar narcotic View
127 5-methylresorcinol Polar narcotic View
128 5-pentylresorcinol Polar narcotic View
129 6-(tert)-butyl-2,4-dimethylphenol Polar narcotic View
130 α,α,α-trifluoro-4-cresol Polar narcotic View
131 ethyl-3-hydroxybenzoate Polar narcotic View
132 ethyl-4-hydroxy-3-methoxyphenylacetate Polar narcotic View
133 ethyl-4-hydroxybenzoate Polar narcotic View
134 Isovanillin Polar narcotic View
135 3-cresol Polar narcotic View
136 Methyl-3-hydroxybenzoate Polar narcotic View
137 Methyl-4-hydroxybenzoate Polar narcotic View
138 Methyl-4-methoxysalicylate Polar narcotic View
139 Nonylphenol Polar narcotic View
140 2-cresol Polar narcotic View
141 2-vanillin Polar narcotic View
142 4-cresol Polar narcotic View
143 4-cyclopentylphenol Polar narcotic View
144 Phenol Polar narcotic View
145 Resorscinol Polar narcotic View
146 Salicylaldehyde Polar narcotic View
147 Salicylaldoxime Polar narcotic View
148 Salicylamide Polar narcotic View
149 Salicylhydrazide Polar narcotic View
150 Salicylhydroxamic acid Polar narcotic View
151 Salicylic acid Polar narcotic View
152 Syringaldehyde Polar narcotic View
153 Vanillin Polar narcotic View
154 2,3,4,5-tetrachlorophenol Respiratory uncoupler View
155 2,3,5,6-tetrachlorophenol Respiratory uncoupler View
156 2,3,5,6-tetrafluorophenol Respiratory uncoupler View
157 2,3-dinitrophenol Respiratory uncoupler View
158 2,4,6-trinitrophenol Respiratory uncoupler View
159 2,4-dichloro-6-nitrophenol Respiratory uncoupler View
160 2,4-dinitrophenol Respiratory uncoupler View
161 2,5-dinitrophenol Respiratory uncoupler View
162 2,6-dichloro-4-nitrophenol Respiratory uncoupler View
163 2,6-diiodo-4-nitrophenol Respiratory uncoupler View
164 2,6-dinitro-4-cresol Respiratory uncoupler View
165 2,6-dinitrophenol Respiratory uncoupler View
166 3,4,5,6-tetrabromo-2-cresol Respiratory uncoupler View
167 3,4-dinitrophenol Respiratory uncoupler View
168 4,6-dinitro-2-cresol Respiratory uncoupler View
169 Pentabromophenol Respiratory uncoupler View
170 Pentachlorophenol Respiratory uncoupler View
171 Pentafluorophenol Respiratory uncoupler View
172 1,2,3-trihydroxybenzene Pro-electrophile View
173 1,2,4-trihydroxybenzene Pro-electrophile View
174 2,3-dimethylhydroquinone Pro-electrophile View
175 2,4-diaminophenol Pro-electrophile View
176 2-amino-4-(tert)-butylphenol Pro-electrophile View
177 2-aminophenol Pro-electrophile View
178 3,5-di-(tert)-butylcatechol Pro-electrophile View
179 3-aminophenol Pro-electrophile View
180 3-methylcatechol Pro-electrophile View
181 4-acetamidophenol Pro-electrophile View
182 4-amino-2,3-dimethylphenol Pro-electrophile View
183 4-amino-2-cresol Pro-electrophile View
184 4-aminophenol Pro-electrophile View
185 4-chlorocatechol Pro-electrophile View
186 4-methylcatechol Pro-electrophile View
187 5-amino-2-methoxyphenol Pro-electrophile View
188 5-chloro-2-hydroxyaniline Pro-electrophile View
189 6-amino-2,4-dimethylphenol Pro-electrophile View
190 Bromohydroquinone Pro-electrophile View
191 Catechol Pro-electrophile View
192 Chlorohydroquinone Pro-electrophile View
193 Hydroquinone Pro-electrophile View
194 Methoxyhydroquinone Pro-electrophile View
195 Methylhydroquinone Pro-electrophile View
196 Phenylhydroquinone Pro-electrophile View
197 Tetrachlorocatechol Pro-electrophile View
198 Trimethylhydroquinone Pro-electrophile View
199 2,6-dibromo-4-nitrophenol Soft electrophile View
200 2-amino-4-chloro-5-nitrophenol Soft electrophile View
201 2-amino-4-nitrophenol Soft electrophile View
202 2-chloro-4-nitrophenol Soft electrophile View
203 2-chloromethyl-4-nitrophenol Soft electrophile View
204 2-nitrophenol Soft electrophile View
205 2-nitroresorcinol Soft electrophile View
206 3-fluoro-4-nitrophenol Soft electrophile View
207 3-hydroxy-4-nitrobenzaldehyde Soft electrophile View
208 3-methyl-4-nitrophenol Soft electrophile View
209 3-nitrophenol Soft electrophile View
210 4-amino-2-nitrophenol Soft electrophile View
211 4-chloro-2-nitrophenol Soft electrophile View
212 4-chloro-6-nitro-3-cresol Soft electrophile View
213 4-hydroxy-3-nitrobenzaldehyde Soft electrophile View
214 4-methyl-2-nitrophenol Soft electrophile View
215 4-methyl-3-nitrophenol Soft electrophile View
216 4-nitro-3-(trifluoromethyl)-phenol Soft electrophile View
217 4-nitrocatechol Soft electrophile View
218 4-nitrophenol Soft electrophile View
219 4-nitrosophenol Soft electrophile View
220 5-fluoro-2-nitrophenol Soft electrophile View
221 5-hydroxy-2-nitrobenzaldehyde Soft electrophile View

Bibliography

  1. 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

  2. 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.