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:44
Name:(±)-1,3-Butanediol
Description:InChI code was generated with Jchem for Excel
Labels:
CAS:107-88-0
InChi Code:InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3

Properties

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

ValueSource or prediction
-2.3

experimental value

-2.24

Eq2: Saturated alcohols and ketones (Training set)

-2.31

QMRF: Saturated alcohols and ketones (Training set)