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)]

IDNamelogLC50Details
1Ethylene glycol-0.101View
22,4-Pentanedione-0.452View
3Triethylene glycol-0.457View
4Ethanol-0.588View
52-Propanone-0.672View
6N,N-Dimethylformamide-0.706View
71-Propanol-0.944View
82,4,6-Trinitroresorcinol-1.557View
9Pyridine-1.828View
10Pyrimidinol-1.961View
11Acetic acid ethyl ester-2.077View
121,2-Dichloroethane-2.079View
13Trimethylthiourea-2.186View
141,2-Epoxyethane-2.343View
152,6-Dichlorobenzamide-2.346View
16Thiophene-2.423View
17Benzene-2.449View
18Trichloromethane-2.529View
19Methylene chloride-2.587View
201,3-Dichloropropane-2.606View
21t-1,2-Dichloroethylene-2.644View
222-Chloroethyl ether-2.775View
241,3-Diethylthiourea-2.836View
25Ethyl propionate-2.837View
262-Chloroethanol-2.906View
27Bis(2-chloroethoxy)methane-2.935View
282,2'-Iminobisethanol-2.969View
29Methylbenzene-2.975View
30Isophorone-3.061View
31Ethopabate-3.074View
322-Propen-1-amine-3.128View
332-Methyl-3,5-dinitrobenzamide-3.135View
34Butanoic acid-3.16View
35Propanoic acid-3.171View
361-Heptanol-3.233View
37N-Methyl-N-phenylthiourea-3.237View
381,1-Dichloroethene-3.33View
391,2-Dichloropropane-3.337View
402-(2-nitrooxyethoxy)ethyl nitrate-3.338View
41N-Ethyl-N'-phenylthiourea-3.352View
42Pentanoic acid-3.356View
43N,N-Dimethylthiourea-3.394View
44Ethenylbenzene-3.405View
45Emulsamine-3.411View
46Phenyl thiourea-3.412View
471,3-Dimethylbenzene-3.428View
48Trichloroethene-3.428View
492,4,6-Trinitrophenol-3.431View
503-Methoxyphenol-3.48View
51Quinoline-3.488View
52Pentachloroethane-3.507View
531,4-Dimethylbenzene-3.517View
54alpha-Pinene-3.522View
55N,N'-Diphenylthiourea-3.532View
56Nitrobenzene-3.572View
57Acenaphthene-3.575View
58Benzo[b]thiophene-3.605View
59Picloram-3.608View
60Diethyl phthalate-3.613View
61Simetryn-3.63View
621-Chloro-2-nitrobenzene-3.635View
63Thioacetamide-3.635View
64Cumene-3.675View
652-Methoxyphenol-3.681View
671,1-Dichloropropane-3.691View
681,1'-Oxybisbutane-3.7View
694-Methylphenol-3.71View
70Isoquinoline-3.711View
71Metalaxyl-3.734View
72Bromoform-3.74View
731,4-Dithiothreitol-3.757View
74Ethylbenzene-3.761View
752-Thioxo-4-imidazolinone-3.768View
76Dimethyl phthalate-3.77View
771,2-Dimethylbenzene-3.79View
78Camphene-3.792View
791,2,4-Trichlorobenzene-3.799View
80N,N'-Dimethylthiourea-3.8View
814-Nitrophenol-3.801View
82Mefenoxam-3.824View
831-Chloro-3-nitrobenzene-3.836View
842-Propenenitrile-3.844View
851,1,1,2-Tetrachloroethane-3.845View
86Butylthiourea-3.849View
872-Methylphenol-3.855View
88Phenol-3.863View
891,1,2-Trichloroethane-3.87View
90Ethylthiourea-3.872View
91Decane-3.898View
921,3-Dichlorobenzene-3.927View
93Thiourea-3.927View
94Naphthalene-3.932View
95Chlorobenzene-3.939View
969H-Xanthene-3.953View
97Tetrachloroethene-3.964View
981,2-Dimethyl-4-nitrobenzene-3.975View
99Methylthiourea-3.977View
1002-Methoxybenzeneamine-4.011View
1011-Methyl-4-nitrobenzene-4.015View
1022H-1-Benzopyran-2-one-4.034View
1032,6-Dimethylphenol-4.038View
1041-Methyl-3-nitrobenzene-4.039View
105Carbaril-4.079View
106Dicyclopentadiene-4.1View
1071-Methyl-2-nitrobenzene-4.142View
1082-Ethylbenzenamine-4.178View
109Thiouracil-4.221View
1101,4-Dichloro-2-nitrobenzene-4.242View
111N,N'-Dibutylthiourea-4.246View
1121,3-Dichloro-1-propene-4.253View
1131,1,2,2-Tetrachloroethane-4.256View
1144-Chloro-2-nitrotoluene-4.266View
1161-Chloro-4-nitrobenzene-4.305View
117p-Cymene-4.315View
118Thiophanate methyl-4.33View
1191,2,3,5-Tetrachlorobenzene-4.347View
120Difenylnitrosamin-4.405View
1211,3-Dichloro-5-nitrobenzene-4.408View
1222-Chlorophenol-4.409View
1234-Chlorophenol-4.426View
1244-Bromophenol-4.464View
125Salicylaldehyde-4.474View
1262(3H)-Benzothiazolethione-4.479View
1272-Chloro-4-nitroaniline-4.489View
128Atrazine-4.495View
129Diethylhexyl phthalate-4.55View
1301,2-Dimethyl-3-nitrobenzene-4.556View
131Propiconazole-4.605View
1322-Chloro-6-nitrotoluene-4.611View
1331,2-Dichloro-3-nitrobenzene-4.625View
134Pyrimethamine-4.632View
135Hexachloroethane-4.642View
136Acridine-4.651View
1372,4-Dinitrophenol-4.652View
1381,2-Diphenylhydrazine-4.653View
1392,4-Dichloro-1-nitrobenzene-4.66View
1404-Hydroxybiphenyl-4.668View
141Pentachlorobenzene-4.674View
142Propoxur-4.72View
143naphtho[2,1-b][1]benzoxole-4.737View
1442,5-Dichloroaniline-4.744View
1452,4,5-Trichlorobenzenamine-4.762View
1462,4-Dimethylphenol-4.765View
1472,4-Dichlorophenol-4.797View
1481,2-Dichlorobenzene-4.806View
1492-Methyl-4,6-dinitrophenol-4.806View
1501,4-Dichlorobenzene-4.825View
1513,4-Dichlorobenzenamine-4.848View
1524-Chloro-3-methylphenol-4.853View
1542,4,5-Trichlorophenol-4.864View
1551,1'-Biphenyl-4.866View
156Benzoyl isothiocyanate-4.934View
157Chloroxuron-4.994View
158Dehydroabietic acid-4.996View
1591-Chloronaphthalene-5.007View
160Dibenzofuran-5.044View
1611H-Indole-5.069View
162Piperonyl butoxide-5.078View
1633,5-Dichlorobenzenamine-5.16View
164ortho-Chloroaniline-5.195View
165Butylbenzyl phthalate-5.239View
166Lindane-5.29View
167Endosulfan sulfate-5.3View
168Isothiocyanatoethane-5.307View
1692-Methylbenzenamine-5.314View
170Phenanthrene-5.325View
1724,5,6-Trichloroguaiacol-5.375View
173[1,1'-Biphenyl]-2-ol-5.38View
174Diethylstilbestrol-5.391View
1751-Chloro-2,4-dinitrobenzene-5.403View
1761,1'-Oxybisbenzene-5.405View
177Isothiocyanatomethane-5.417View
178Benzenamine-5.419View
1792-Chlorobiphenyl-5.424View
180Endosulfan B-5.428View
1811-Isothiocyanatobutane-5.428View
1822,3,4-Trichloroaniline-5.43View
1832,3-Dinitrotoluene-5.441View
184N-Ethylaniline-5.46View
1853,4,5-Trichlorophenol-5.463View
1862,3,4-trichloro-6-methoxyphenol-5.494View
1872,4-Dichlorobenzenamine-5.511View
189alpha-Endosulfan-5.538View
1902,3,4,5-Tetrachloroaniline-5.557View
191Pentachlorophenol-5.559View
192Ethyl mercaptan-5.563View
1934-Methoxybenzenamine-5.572View
1942,3,5,6-Tetrachlorophenol-5.609View
1952,4-Dichloro-6-methylphenol-5.615View
196Dibenzothiophene-5.619View
1972,4,5-Trichloro-1,1'-biphenyl-5.64View
1983-Chlorobiphenyl-5.642View
1993-Methoxybenzeneamine-5.643View
2004-Chloro-1,1'-biphenyl-5.652View
201Endosulfan-5.685View
2024-Chloro-2-methylphenol-5.692View
2032,3,4,5-Tetrachlorophenol-5.757View
204N-Methylaniline-5.787View
2052,4,6-Trichlorophenol-5.818View
2064-Bromophenylphenyl ether-5.84View
207Chlornitrofen-5.876View
2082-Propenal-5.904View
209Dinoseb-6View
211naphtho[2,1-b][1]benzothiole-6.027View
213(2-Isothiocyanatoethyl)benzene-6.099View
2141-Propanethiol-6.104View
215m-Chloroaniline-6.106View
2162,3,4,6-Tetrachlorophenol-6.11View
2174-Ethylaniline-6.129View
218Isothiocyanatobenzene-6.14View
220Chlorothalonil-6.206View
221Heptachlor epoxide-6.21View
222Methylene thiocyanate-6.251View
223Carbendazim-6.269View
2242,3,4,5-tetrachloro-6-methoxyphenol-6.272View
225Fluoranthene-6.282View
2264-tert-Octylphenol-6.36View
2281,4-Diisothiocyanatobenzene-6.397View
2294-Chloroaniline-6.407View
231Bornate-6.449View
232Heptachlor-6.511View
233(Isothiocyanatomethyl)benzene-6.54View
234Chlordecone-6.612View
235Robenidine-6.649View
237Hexachlorocyclopentadiene-6.777View
2382,4,2',4'-Tetrachlorobiphenyl-6.988View
239Methoxychlor-7.02View
240Pyrethrin II-7.341View
242Triclocarban-7.478View
243Fenvalerate-7.99View
2441-chloro-4-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene-8.125View
2472,4,6-Tribromophenol-8.402View
249Permethrin-8.86View
250Cypermethrin-9.063View
253Deltamethrin-10.005View

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