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

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. https://doi.org/10.1002/qsar.200430909
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. https://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.

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.

Bibliography

Search

Browse

All of QsarDB

This Collection

My Account