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10967/111 - QDB Compounds

QsarDB Repository

Moosus, M.; Maran, U. Quantitative structure-activity relationship analysis of acute toxicity of diverse chemicals to Daphnia magna with whole molecule descriptors. SAR QSAR Environ. Res. 2011, 22, 7-8, 757–774.

235 compounds | Property logLC50: 48-h Daphnia toxicity as log(LC50) [log(mol/L)]

ID Name logLC50 Details
1 Ethylene glycol -0.101 View
2 2,4-Pentanedione -0.452 View
3 Triethylene glycol -0.457 View
4 Ethanol -0.588 View
5 2-Propanone -0.672 View
6 N,N-Dimethylformamide -0.706 View
7 1-Propanol -0.944 View
8 2,4,6-Trinitroresorcinol -1.557 View
9 Pyridine -1.828 View
10 Pyrimidinol -1.961 View
11 Acetic acid ethyl ester -2.077 View
12 1,2-Dichloroethane -2.079 View
13 Trimethylthiourea -2.186 View
14 1,2-Epoxyethane -2.343 View
15 2,6-Dichlorobenzamide -2.346 View
16 Thiophene -2.423 View
17 Benzene -2.449 View
18 Trichloromethane -2.529 View
19 Methylene chloride -2.587 View
20 1,3-Dichloropropane -2.606 View
21 t-1,2-Dichloroethylene -2.644 View
22 2-Chloroethyl ether -2.775 View
24 1,3-Diethylthiourea -2.836 View
25 Ethyl propionate -2.837 View
26 2-Chloroethanol -2.906 View
27 Bis(2-chloroethoxy)methane -2.935 View
28 2,2'-Iminobisethanol -2.969 View
29 Methylbenzene -2.975 View
30 Isophorone -3.061 View
31 Ethopabate -3.074 View
32 2-Propen-1-amine -3.128 View
33 2-Methyl-3,5-dinitrobenzamide -3.135 View
34 Butanoic acid -3.16 View
35 Propanoic acid -3.171 View
36 1-Heptanol -3.233 View
37 N-Methyl-N-phenylthiourea -3.237 View
38 1,1-Dichloroethene -3.33 View
39 1,2-Dichloropropane -3.337 View
40 2-(2-nitrooxyethoxy)ethyl nitrate -3.338 View
41 N-Ethyl-N'-phenylthiourea -3.352 View
42 Pentanoic acid -3.356 View
43 N,N-Dimethylthiourea -3.394 View
44 Ethenylbenzene -3.405 View
45 Emulsamine -3.411 View
46 Phenyl thiourea -3.412 View
47 1,3-Dimethylbenzene -3.428 View
48 Trichloroethene -3.428 View
49 2,4,6-Trinitrophenol -3.431 View
50 3-Methoxyphenol -3.48 View
51 Quinoline -3.488 View
52 Pentachloroethane -3.507 View
53 1,4-Dimethylbenzene -3.517 View
54 alpha-Pinene -3.522 View
55 N,N'-Diphenylthiourea -3.532 View
56 Nitrobenzene -3.572 View
57 Acenaphthene -3.575 View
58 Benzo[b]thiophene -3.605 View
59 Picloram -3.608 View
60 Diethyl phthalate -3.613 View
61 Simetryn -3.63 View
62 1-Chloro-2-nitrobenzene -3.635 View
63 Thioacetamide -3.635 View
64 Cumene -3.675 View
65 2-Methoxyphenol -3.681 View
67 1,1-Dichloropropane -3.691 View
68 1,1'-Oxybisbutane -3.7 View
69 4-Methylphenol -3.71 View
70 Isoquinoline -3.711 View
71 Metalaxyl -3.734 View
72 Bromoform -3.74 View
73 1,4-Dithiothreitol -3.757 View
74 Ethylbenzene -3.761 View
75 2-Thioxo-4-imidazolinone -3.768 View
76 Dimethyl phthalate -3.77 View
77 1,2-Dimethylbenzene -3.79 View
78 Camphene -3.792 View
79 1,2,4-Trichlorobenzene -3.799 View
80 N,N'-Dimethylthiourea -3.8 View
81 4-Nitrophenol -3.801 View
82 Mefenoxam -3.824 View
83 1-Chloro-3-nitrobenzene -3.836 View
84 2-Propenenitrile -3.844 View
85 1,1,1,2-Tetrachloroethane -3.845 View
86 Butylthiourea -3.849 View
87 2-Methylphenol -3.855 View
88 Phenol -3.863 View
89 1,1,2-Trichloroethane -3.87 View
90 Ethylthiourea -3.872 View
91 Decane -3.898 View
92 1,3-Dichlorobenzene -3.927 View
93 Thiourea -3.927 View
94 Naphthalene -3.932 View
95 Chlorobenzene -3.939 View
96 9H-Xanthene -3.953 View
97 Tetrachloroethene -3.964 View
98 1,2-Dimethyl-4-nitrobenzene -3.975 View
99 Methylthiourea -3.977 View
100 2-Methoxybenzeneamine -4.011 View
101 1-Methyl-4-nitrobenzene -4.015 View
102 2H-1-Benzopyran-2-one -4.034 View
103 2,6-Dimethylphenol -4.038 View
104 1-Methyl-3-nitrobenzene -4.039 View
105 Carbaril -4.079 View
106 Dicyclopentadiene -4.1 View
107 1-Methyl-2-nitrobenzene -4.142 View
108 2-Ethylbenzenamine -4.178 View
109 Thiouracil -4.221 View
110 1,4-Dichloro-2-nitrobenzene -4.242 View
111 N,N'-Dibutylthiourea -4.246 View
112 1,3-Dichloro-1-propene -4.253 View
113 1,1,2,2-Tetrachloroethane -4.256 View
114 4-Chloro-2-nitrotoluene -4.266 View
116 1-Chloro-4-nitrobenzene -4.305 View
117 p-Cymene -4.315 View
118 Thiophanate methyl -4.33 View
119 1,2,3,5-Tetrachlorobenzene -4.347 View
120 Difenylnitrosamin -4.405 View
121 1,3-Dichloro-5-nitrobenzene -4.408 View
122 2-Chlorophenol -4.409 View
123 4-Chlorophenol -4.426 View
124 4-Bromophenol -4.464 View
125 Salicylaldehyde -4.474 View
126 2(3H)-Benzothiazolethione -4.479 View
127 2-Chloro-4-nitroaniline -4.489 View
128 Atrazine -4.495 View
129 Diethylhexyl phthalate -4.55 View
130 1,2-Dimethyl-3-nitrobenzene -4.556 View
131 Propiconazole -4.605 View
132 2-Chloro-6-nitrotoluene -4.611 View
133 1,2-Dichloro-3-nitrobenzene -4.625 View
134 Pyrimethamine -4.632 View
135 Hexachloroethane -4.642 View
136 Acridine -4.651 View
137 2,4-Dinitrophenol -4.652 View
138 1,2-Diphenylhydrazine -4.653 View
139 2,4-Dichloro-1-nitrobenzene -4.66 View
140 4-Hydroxybiphenyl -4.668 View
141 Pentachlorobenzene -4.674 View
142 Propoxur -4.72 View
143 naphtho[2,1-b][1]benzoxole -4.737 View
144 2,5-Dichloroaniline -4.744 View
145 2,4,5-Trichlorobenzenamine -4.762 View
146 2,4-Dimethylphenol -4.765 View
147 2,4-Dichlorophenol -4.797 View
148 1,2-Dichlorobenzene -4.806 View
149 2-Methyl-4,6-dinitrophenol -4.806 View
150 1,4-Dichlorobenzene -4.825 View
151 3,4-Dichlorobenzenamine -4.848 View
152 4-Chloro-3-methylphenol -4.853 View
154 2,4,5-Trichlorophenol -4.864 View
155 1,1'-Biphenyl -4.866 View
156 Benzoyl isothiocyanate -4.934 View
157 Chloroxuron -4.994 View
158 Dehydroabietic acid -4.996 View
159 1-Chloronaphthalene -5.007 View
160 Dibenzofuran -5.044 View
161 1H-Indole -5.069 View
162 Piperonyl butoxide -5.078 View
163 3,5-Dichlorobenzenamine -5.16 View
164 ortho-Chloroaniline -5.195 View
165 Butylbenzyl phthalate -5.239 View
166 Lindane -5.29 View
167 Endosulfan sulfate -5.3 View
168 Isothiocyanatoethane -5.307 View
169 2-Methylbenzenamine -5.314 View
170 Phenanthrene -5.325 View
172 4,5,6-Trichloroguaiacol -5.375 View
173 [1,1'-Biphenyl]-2-ol -5.38 View
174 Diethylstilbestrol -5.391 View
175 1-Chloro-2,4-dinitrobenzene -5.403 View
176 1,1'-Oxybisbenzene -5.405 View
177 Isothiocyanatomethane -5.417 View
178 Benzenamine -5.419 View
179 2-Chlorobiphenyl -5.424 View
180 Endosulfan B -5.428 View
181 1-Isothiocyanatobutane -5.428 View
182 2,3,4-Trichloroaniline -5.43 View
183 2,3-Dinitrotoluene -5.441 View
184 N-Ethylaniline -5.46 View
185 3,4,5-Trichlorophenol -5.463 View
186 2,3,4-trichloro-6-methoxyphenol -5.494 View
187 2,4-Dichlorobenzenamine -5.511 View
189 alpha-Endosulfan -5.538 View
190 2,3,4,5-Tetrachloroaniline -5.557 View
191 Pentachlorophenol -5.559 View
192 Ethyl mercaptan -5.563 View
193 4-Methoxybenzenamine -5.572 View
194 2,3,5,6-Tetrachlorophenol -5.609 View
195 2,4-Dichloro-6-methylphenol -5.615 View
196 Dibenzothiophene -5.619 View
197 2,4,5-Trichloro-1,1'-biphenyl -5.64 View
198 3-Chlorobiphenyl -5.642 View
199 3-Methoxybenzeneamine -5.643 View
200 4-Chloro-1,1'-biphenyl -5.652 View
201 Endosulfan -5.685 View
202 4-Chloro-2-methylphenol -5.692 View
203 2,3,4,5-Tetrachlorophenol -5.757 View
204 N-Methylaniline -5.787 View
205 2,4,6-Trichlorophenol -5.818 View
206 4-Bromophenylphenyl ether -5.84 View
207 Chlornitrofen -5.876 View
208 2-Propenal -5.904 View
209 Dinoseb -6 View
211 naphtho[2,1-b][1]benzothiole -6.027 View
213 (2-Isothiocyanatoethyl)benzene -6.099 View
214 1-Propanethiol -6.104 View
215 m-Chloroaniline -6.106 View
216 2,3,4,6-Tetrachlorophenol -6.11 View
217 4-Ethylaniline -6.129 View
218 Isothiocyanatobenzene -6.14 View
220 Chlorothalonil -6.206 View
221 Heptachlor epoxide -6.21 View
222 Methylene thiocyanate -6.251 View
223 Carbendazim -6.269 View
224 2,3,4,5-tetrachloro-6-methoxyphenol -6.272 View
225 Fluoranthene -6.282 View
226 4-tert-Octylphenol -6.36 View
228 1,4-Diisothiocyanatobenzene -6.397 View
229 4-Chloroaniline -6.407 View
231 Bornate -6.449 View
232 Heptachlor -6.511 View
233 (Isothiocyanatomethyl)benzene -6.54 View
234 Chlordecone -6.612 View
235 Robenidine -6.649 View
237 Hexachlorocyclopentadiene -6.777 View
238 2,4,2',4'-Tetrachlorobiphenyl -6.988 View
239 Methoxychlor -7.02 View
240 Pyrethrin II -7.341 View
242 Triclocarban -7.478 View
243 Fenvalerate -7.99 View
244 1-chloro-4-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene -8.125 View
247 2,4,6-Tribromophenol -8.402 View
249 Permethrin -8.86 View
250 Cypermethrin -9.063 View
253 Deltamethrin -10.005 View

Bibliography

  1. Moosus, M.; Maran, U. Quantitative structure-activity relationship analysis of acute toxicity of diverse chemicals to Daphnia magna with whole molecule descriptors. SAR and QSAR in Environmental Research 2011, 22, 757–774. http://dx.doi.org/10.1080/1062936X.2011.623317