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:80
Name:2-Pentanone
Description:InChI code was generated with Jchem for Excel
Labels:
CAS:107-87-9
InChi Code:InChI=1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3

Properties

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

ValueSource or prediction
-1.22

experimental value

-0.99

Eq1: Saturated alcohols and ketones (Training set)

-0.99

Eq2: Saturated alcohols and ketones (Training set)

-1.45

QMRF: Saturated alcohols and ketones (Training set)

Links to External Resources