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.

Compound

ID:8
Name:2,4,6-Trinitroresorcinol
Description:
Labels:Validation
CAS:82-71-3
InChi Code:InChI=1S/C6H3N3O8/c10-5-2(7(12)13)1-3(8(14)15)6(11)4(5)9(16)17/h1,10-11H

Properties

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

ValueSource or prediction
-1.557

experimental value

-4.0357

Tab2: Model for diverse chemicals (External validation set)

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