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:85
Name:3,3-Dimethyl-2-butanone
Description:InChI code was generated with Jchem for Excel
Labels:
CAS:75-97-8
InChi Code:InChI=1S/C6H12O/c1-5(7)6(2,3)4/h1-4H3

Properties

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

ValueSource or prediction
-1.44

experimental value

-1.07

Eq1: Saturated alcohols and ketones (Training set)

-1.07

Eq2: Saturated alcohols and ketones (Training set)

-1.14

QMRF: Saturated alcohols and ketones (Training set)

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