10967/215 - QDB Compounds

QsarDB Repository

Pérez-Garrido, A.; González, M. P.; Escudero, A. G. Halogenated derivatives QSAR model using spectral moments to predict haloacetic acids (HAA) mutagenicity. Bioorg. Med. Chem. 2008, 16, 5720–5732.

Compound

ID:34
Name:(S)-2-(Trichloromethyl)oxirane
Description:
Labels:
CAS:3083-23-6
InChi Code:InChI=1S/C3H3Cl3O/c4-3(5,6)2-1-7-2/h2H,1H2/t2-/m0/s1

Properties

logTA100: Mutagenic potency in strain TA100 [log(reversions/nmol)]

ValueSource or prediction
0.455

experimental value

0.209

Eq6: Model for haloacetic acids (Training set)