10967/76 - QDB Compounds

QsarDB Repository

Ellison, C.M.; Cronin, M.T.D.; Madden, J.C.; Schultz, T.W. Definition of the structural domain of the baseline non-polar narcosis model for Tetrahymena pyriformis. SAR QSAR Environ. Res. 2008, 19, 7-8, 751–783.

Compound

ID:66
Name:2-Butanone
Description:InChI code was generated with Jchem for Excel
Labels:
CAS:78-93-3
InChi Code:InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3

Properties

pIGC50: 40-h Tetrahymena toxicity as log(1/IGC50) [log(L/mmol)]

ValueSource or prediction
-1.75

experimental value

-1.75

Eq1: Saturated alcohols and ketones (Training set)

-1.78

Eq2: Saturated alcohols and ketones (Training set)

-1.86

QMRF: Saturated alcohols and ketones (Training set)

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