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

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
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.

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10967/88 - QDB Compounds

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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.

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