10967/181 - QDB Compounds

QsarDB Repository

Gramatica, P.; Chirico, N.; Papa, E.; Cassani, S.; Kovarich, S. QSARINS: A new software for the development, analysis, and validation of QSAR MLR models. Journal of Computational Chemistry 2013, 34, 2121–2132.

Compound

ID:127
Name:1-methyl-2,4-dinitrobenzene
Description:Molfile has been corrected for the nitro group(s).
Labels:Training
CAS:121-14-2
InChi Code:InChI=1S/C7H6N2O4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3

Properties

PBT_Index: PBT Index i

ValueSource or prediction
-0.35

experimental value

0.097

Eq1: Full model (Training set)

0.036

Eq2: Split model (Training set)

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