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.

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

IDNamepEC3Details
1Ethyl acrylate0.55View
22-Hydroxyethyl acrylate1.92View
3Trans-2-decenal1.79View
4Trans-2-hexenal1.25View
51-(4-Methoxyphenyl)-1-penten-3-one1.31View
6Diethyl maleate1.47View
7α-Amyl cinnamic aldehyde1.26View
8α-Hexyl cinnamic aldehyde1.29View
9α-Butyl cinnamic aldehyde1.23View
10Benzylidene acetone1.60View
11α-Methyl cinnamic aldehyde1.51View
12α-Phenyl cinnamic aldehyde1.92View
13Cinnamic aldehyde1.64View
144-Vinyl pyridine1.82View
15Benzyl cinnamate1.11View
16α-Damascone1.76View
17Methyl non-2-ynoate1.83View
182,4-Heptadienal1.44View
19β-Phenyl cinnamic aldehyde2.54View
20Methyl methacrylate0.05View
21Methyl acrylate0.63View
225-Methyl-2-phenyl-2-hexenal1.63View
235,5-Dimethyl-3-methylene-dihydro-2(3H)-furanone1.85View
24Perillaldehyde1.27View
25Safranal1.30View
26Trans-2-methyl-2-butenalNSView
27α-Iso-methyl-ionone0.98View
282-ethylhexyl acrylate1.27View
29(-)-(R)-Carvone1.07View
30Crotonyl thioglycerolNSView
31Geranyl nitrileNSView
322,4-Hexadienal1.44View
33Linalool aldehyde1.25View

Bibliography

  1. Enoch, S. J.; Roberts, D. W. Predicting Skin Sensitization Potency for Michael Acceptors in the LLNA Using Quantum Mechanics Calculations. Chemical Research in Toxicology 2013, 26, 767-774. http://dx.doi.org/10.1021/tx4000655