Ringeissen, S.; Marrot, L.; Note, R.; Labarussiat, A.; Imbert, S.; Todorov, M.; Mekenyan, O.; Meunier, J.-R. Development of a mechanistic SAR model for the detection of phototoxic chemicals and use in an integrated testing strategy. Toxicol. In Vitro 2011, 25, 324–334.
Compound
| ID: | 40 | |
|---|---|---|
| Name: | Bicyclo[2.2.1]heptan-2-one, 1,7,7-trimethyl-3-(phenylmethylene)-, (1R,4S)- | |
| Description: | Changed name from 3-Benzylidene camphor in the article to Bicyclo[2.2.1]heptan-2-one, 1,7,7-trimethyl-3-(phenylmethylene)-, (1R,4S)- | |
| Labels: | ||
| CAS: | 36065-09-5 | |
| InChi Code: | InChI=1S/C17H20O/c1-16(2)14-9-10-17(16,3)15(18)13(14)11-12-7-5-4-6-8-12/h4-8,11,14H,9-10H2,1-3H3/b13-11-/t14-,17+/m1/s1 |
Properties
3T3_NRU_Phototoxicity: Neural red uptake phototoxicity: P - phototoxic, nP - non-phototoxic
| Value | Source or prediction |
|---|---|
| nP |
experimental value |
| nP |
Phototoxicity_window: Acute phototoxicity classifier based on HOMO-LUMO energy gap (EGAP) (Training set) |