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:37
Name:N-Methyl-N-phenylthiourea
Description:
Labels:Validation
CAS:4104-75-0
InChi Code:InChI=1S/C8H10N2S/c1-10(8(9)11)7-5-3-2-4-6-7/h2-6H,1H3,(H2,9,11)

Properties

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

ValueSource or prediction
-3.237

experimental value

-4.4749

Tab2: Model for diverse chemicals (External validation set)

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