10967/112 - QDB Compounds

QsarDB Repository

Enoch, S. J.; Roberts, D. W. Predicting Skin Sensitization Potency for Michael Acceptors in the LLNA Using Quantum Mechanics Calculations. Chem. Res. Toxicol. 2013, 26, 5, 767-774.

Compound

ID:31
Name:Geranyl nitrile
Description:
Labels:
CAS:
InChi Code:InChI=1S/C10H15N/c1-9(2)5-4-6-10(3)7-8-11/h5,7H,4,6H2,1-3H3/b10-7+

Properties

pEC3: Skin sensitisation potency in the local lymph node assay (LLNA) as log(1/EC3) [log(L/mol)]

ValueSource or prediction
NS

experimental value