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:26
Name:Trans-2-methyl-2-butenal
Description:
Labels:
CAS:
InChi Code:InChI=1S/C5H8O/c1-3-5(2)4-6/h3-4H,1-2H3/b5-3+

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