REPOSITORY ABOUT GUIDELINES CITING BLOG

10967/9 - QDB Compounds

QsarDB Repository

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

  1. 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

  2. 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