Cronin, M.T.D.; Manga, N.; Seward, J.R.; Sinks, G.D.; Schultz, T.W. Parametrization of Electrophilicity for the Prediction of the Toxicity of Aromatic Compounds. Chem. Res. Toxicol. 2001, 14, 11, 1498–1505.

203 compounds | Property pIGC50: 40-h Tetrahymena toxicity as log(1/IGC50) [log(L/mmol)]

ID	Name	pIGC50	Details
1	4-cyanopyridine	-0.82	View
2	2-cyanopyridine	-0.79	View
3	3-cyanopyridine	-0.74	View
4	2-nitrobenzamide	-0.72	View
5	3-cyano-4,6-dimethyl-2-hydroxypyridine	-0.70	View
6	benzonitrile	-0.52	View
7	2-cyanoaniline	-0.50	View
8	2-hydroxy-4-methyl-3-nitropyridine	-0.50	View
9	3-cyanoaniline	-0.47	View
10	2,3-dicyanohydroquinone	-0.44	View
11	2-amino-5-nitropyrimidine	-0.43	View
12	4-cyanobenzamide	-0.38	View
13	4-acetylbenzonitrile	-0.37	View
14	1,2-dicyanobenzene	-0.34	View
15	2-cyanobenzamide	-0.32	View
16	4-fluorobenzonitrile	-0.26	View
17	3-tolunitrile	-0.25	View
18	2-tolunitrile	-0.24	View
19	3-(hydroxymethyl)nitrobenzene	-0.22	View
20	3-nitrobenzamide	-0.19	View
21	2-hydroxy-4-methyl-5-nitropyridine	-0.17	View
22	2-(hydroxymethyl)nitrobenzene	-0.16	View
23	4-tolunitrile	-0.10	View
24	3-chlorobenzonitrile	-0.06	View
25	methyl-4-cyanobenzoate	-0.06	View
26	3-cyanophenol	-0.06	View
27	3-cyanobenzaldehyde	-0.02	View
28	2-amino-3-nitropyridine	-0.01	View
29	2-methoxy-2-nitropyridine	-0.01	View
30	4-chlorobenzonitrile	0.00	View
31	3-nitroaniline	0.03	View
32	2-cyanophenol	0.04	View
33	4-cyanobenzaldehyde	0.04	View
34	3-methoxybenzonitrile	0.05	View
35	2-methylnitrobenzene	0.05	View
36	3-methylnitrobenzene	0.05	View
37	8-nitroquinoline	0.08	View
38	4-methoxybenzonitrile	0.10	View
39	4-nitrobenzyl alcohol	0.12	View
40	4-nitrophenylacetonitrile	0.13	View
41	3-nitrobenzaldehyde	0.14	View
42	nitrobenzene	0.14	View
43	2-nitrobenzaldehyde	0.17	View
44	4-methylnitrobenzene	0.17	View
45	4-nitrobenzamide	0.18	View
46	4-nitrobenzaldehyde	0.20	View
47	1-fluoro-3-nitrobenzene	0.20	View
48	2-amino-5-nitropyridine	0.22	View
49	1-fluoro-2-nitrobenzene	0.23	View
50	4-cyanoaniline	0.24	View
51	4-fluoronitrobenzene	0.25	View
52	4-fluoro-2-nitrotoluene	0.25	View
53	3-hydroxy-4-nitrobenzaldehyde	0.27	View
54	2-chlorobenzonitrile	0.28	View
55	2-chloro-4-methyl-3-nitropyridine	0.29	View
56	4-bromobenzonitrile	0.29	View
57	2,6-dimethylnitrobenzene	0.30	View
58	3-nitroacetophenone	0.32	View
59	5-hydroxy-2-nitrobenzaldehyde	0.33	View
60	2-fluoro-4-nitrotoluene	0.33	View
61	4-methyl-2-nitroaniline	0.37	View
62	ethyl-4-cyanobenzoate	0.37	View
63	2-amino-4-methyl-5-nitropyridine	0.37	View
64	3,4-dinitrophenol	0.37	View
65	4-nitroanisole	0.38	View
66	4-bromonitrobenzene	0.38	View
67	5-nitroquinoline	0.39	View
68	3-hydroxy-6-methyl-2-nitropyridine	0.39	View
69	methyl-4-nitrobenzoate	0.40	View
70	4-nitropyridine	0.41	View
71	2-chloro-4-methyl-5-nitropyridine	0.42	View
72	4-ethylnitrobenzene	0.43	View
73	4-chloronitrobenzene	0.43	View
74	2-amino-5-chlorobenzonitrile	0.44	View
75	3-nitrobenzonitrile	0.45	View
76	4,5-dimethyl-2-nitroaniline	0.45	View
77	2,5-difluoronitrobenzene	0.45	View
78	6-nitroquinoline	0.46	View
79	2,3-dinitrophenol	0.46	View
80	2-amino-4-nitrophenol	0.47	View
81	2-methyl-4-nitroaniline	0.49	View
82	3-nitrophenol	0.51	View
83	4-amino-3,5-dinitrobenzamide	0.51	View
84	4-cyanophenol	0.52	View
85	4-nitrophenylene-1,2-diamine	0.52	View
86	3,5-dinitrobenzyl alcohol	0.53	View
87	2,4-dinitroaniline	0.53	View
88	2,6-dinitrophenol	0.54	View
89	2,3-dimethylnitrobenzene	0.56	View
90	4-nitrobenzonitrile	0.57	View
91	4-methyl-2-nitrophenol	0.57	View
92	1,2-dimethyl-4-nitrobenzene	0.59	View
93	2-chloro-5-nitrobenzaldehyde	0.60	View
94	4-hydroxy-3-nitrobenzaldehyde	0.61	View
95	2-nitroresorcinol	0.66	View
96	2-methyl-5-nitrophenol	0.66	View
97	2,6-dichloro-4-nitrophenol	0.66	View
98	2-nitrophenol	0.67	View
99	3-methoxynitrobenzene	0.67	View
100	4-nitrobenzaldoxime	0.68	View
101	2-chloronitrobenzene	0.68	View
102	2-nitroaniline	0.68	View
103	3-chloro-2-methylnitrobenzene	0.68	View
104	1-cyanonaphthalene	0.69	View
105	ethyl-4-nitrobenzoate	0.71	View
106	4-methyl-3-nitrophenol	0.74	View
107	2-chloro-4-nitroaniline	0.75	View
108	4,5-difluoro-2-nitroaniline	0.75	View
109	2-chloromethyl-4-nitrophenol	0.75	View
110	4-ethoxy-2-nitroaniline	0.76	View
111	3-chloro-4-fluoronitrobenzene	0.80	View
112	2-chloro-5-nitropyridine	0.80	View
113	methyl-4-chloro-2-nitrobenzoate	0.82	View
114	5-chloro-2-methylnitrobenzene	0.82	View
115	4-nitrophenetole	0.83	View
116	3-chloronitrobenzene	0.84	View
117	2,6-dinitroaniline	0.84	View
118	2-bromonitrobenzene	0.86	View
119	2,4,6-trimethylnitrobenzene	0.86	View
120	6-methyl-1,3-dinitrobenzene	0.87	View
121	3-hydroxy-2-nitropyridine	0.87	View
122	2-chloro-3-nitropyridine	0.87	View
123	1,3-dinitrobenzene	0.89	View
124	5-amino-6-nitroquinoline	0.92	View
125	3-fluoro-4-nitrophenol	0.93	View
126	3,5-dinitroaniline	0.94	View
127	2,5-dinitrophenol	0.95	View
128	4-amino-2-nitrophenol	0.98	View
129	2,4-dichloronitrobenzene	0.99	View
130	1-nitronaphthalene	1.00	View
131	2-methyl-1-nitronaphthalene	1.04	View
132	2,3-dichloronitrobenzene	1.07	View
133	2-bromo-5-nitropyridine	1.07	View
134	2-cyanonitrobenzene	1.08	View
135	1-fluoro-3-iodo-5-nitrobenzene	1.09	View
136	3,4-dinitrobenzyl alcohol	1.09	View
137	2,4-dinitrophenol	1.10	View
138	4-nitro-1-naphthylamine	1.12	View
139	5-fluoro-2-nitrophenol	1.12	View
140	2,5-dichloronitrobenzene	1.13	View
141	3,5-dichloronitrobenzene	1.13	View
142	3,4-dichloronitrobenzene	1.16	View
143	2-bromo-5-nitrotoluene	1.16	View
144	2-amino-4-chloro-5-nitrophenol	1.18	View
145	4-nitrobenzyl chloride	1.18	View
146	3,5-dinitrobenzonitrile	1.22	View
147	2-chloro-4,6-dinitroaniline	1.22	View
148	3-bromonitrobenzene	1.22	View
149	2,6-dinitromethylphenol	1.23	View
150	2-bromo-4,6-dinitroaniline	1.24	View
151	4-biphenylcarbonitrile	1.24	View
152	1,2-dinitrobenzene	1.25	View
153	2,4-dichloro-6-nitroaniline	1.26	View
154	4-chloro-3-nitrophenol	1.27	View
155	1,4-dinitrobenzene	1.30	View
156	2-phenylnitrobenzene	1.30	View
157	2-chloro-6-methoxy-3-nitropyridine	1.36	View
158	2,6-dibromo-4-nitrophenol	1.36	View
159	2-nitro-1-naphthol	1.36	View
160	2,5-dibromonitrobenzene	1.37	View
161	3,5-dinitrophenol	1.39	View
162	4-butoxynitrobenzene	1.42	View
163	2,4,6-trichloronitrobenzene	1.43	View
164	4-nitrophenol	1.43	View
165	2,3,5,6-tetrachloronitrobenzene	1.47	View
166	2,3,4-trichloronitrobenzene	1.51	View
167	3,4-dinitrotoluene	1.52	View
168	2,4,5-trichloronitrobenzene	1.53	View
169	3-phenylnitrobenzene	1.57	View
170	2-chloro-4-nitrophenol	1.59	View
171	3-methyl-4-nitrophenol	1.60	View
172	2,4-dibromo-6-nitroaniline	1.62	View
173	4-chloro-3-methyl-6-nitrophenol	1.63	View
174	3-trifluoromethyl-4-nitrophenol	1.65	View
175	4,5-dichloro-2-nitroaniline	1.66	View
176	4-chloro-2-nitrophenol	1.67	View
177	2,4-dinitro-5-fluoroaniline	1.69	View
178	2,4-dinitrofluorobenzene	1.71	View
179	4-chloro-3-nitrobenzonitrile	1.71	View
180	2-methyl-4,6-dinitrophenol	1.73	View
181	2,4-dichloro-6-nitrophenol	1.75	View
182	2,3,4,5-tetrachloronitrobenzene	1.78	View
183	4-tertbutyl-2,6-dinitrophenol	1.80	View
184	2,6-diiodo-4-nitrophenol	1.81	View
185	2,3,4,6-tetrafluoronitrobenzene	1.87	View
186	4-nitroaniline	1.88	View
187	1,2,3-trifluoro-4-nitrobenzene	1.89	View
188	4-nitrodiphenylamine	1.89	View
189	2,4-dinitronaphth-1-ol	1.89	View
190	4-chloro-1,3-dinitrobenzene	1.98	View
191	2,6-dichloronitropyrimidine	2.03	View
192	1,5-difluoro-2,4-dinitrobenzene	2.08	View
193	4,6-dichloro-5-nitropyrimidine	2.12	View
194	4-iodo-1,3-dinitrobenzene	2.12	View
195	2,4,6-trichloro-1,3-dinitrobenzene	2.19	View
196	1,2-dichloro-4,5-dinitrobenzene	2.21	View
197	4-bromo-1,3-dinitrobenzene	2.31	View
198	3,5-dichloro-1,2-dinitrobenzene	2.42	View
199	pentafluoronitrobenzene	2.43	View
200	1,3-dinitro-2,4,5-trichlorobenzene	2.60	View
201	2-chloro-3,5-dinitropyridine	2.64	View
202	4-chloro-3,5-dinitrobenzonitrile	2.66	View
203	2,3,5,6-tetrachloro-1,4-dinitrobenzene	2.74	View

Bibliography

Cronin, M. T. D.; Manga, N.; Seward, J. R.; Sinks, G. D.; Schultz, T. W. Parametrization of Electrophilicity for the Prediction of the Toxicity of Aromatic Compounds. Chem. Res. Toxicol. 2001, 14, 1498–1505. http://dx.doi.org/10.1021/tx015502k
Schultz, T. W. TETRATOX: Tetrahymena pyriformis population growth impairment endpoint - a surrogate for fish lethality. Toxicol. Mech. Meth. 1997, 7, 289–309. http://dx.doi.org/10.1080/105172397243079

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10967/9 - QDB Compounds

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Cronin, M.T.D.; Manga, N.; Seward, J.R.; Sinks, G.D.; Schultz, T.W. Parametrization of Electrophilicity for the Prediction of the Toxicity of Aromatic Compounds. Chem. Res. Toxicol. 2001, 14, 11, 1498–1505.

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