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:153
Name:2-hexanone
Description:
Labels:Training
CAS:591-78-6
InChi Code:InChI=1S/C6H12O/c1-3-4-5-6(2)7/h3-5H2,1-2H3

Properties

PBT_Index: PBT Index i

ValueSource or prediction
-1.34

experimental value

-1.432

Eq1: Full model (Training set)

-1.488

Eq2: Split model (Training set)

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