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:46
Name:1-methyl-2-nitrobenzene
Description:Molfile has been corrected for the nitro group(s).
Labels:Training
CAS:88-72-2
InChi Code:InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3

Properties

PBT_Index: PBT Index i

ValueSource or prediction
-0.38

experimental value

-0.114

Eq1: Full model (Training set)

-0.17

Eq2: Split model (Training set)

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