Hayashi, M.; Nakamura, Y.; Higashi, K.; Kato, H.; Kishida, F.; Kaneko, H. A quantitative structure–activity relationship study of the skin irritation potential of phenols. Toxicol. In Vitro 1999, 13, 915–922.
Compound
| ID: | 9 | |
|---|---|---|
| Name: | 3,4-Dihydroxyhydrocinnamic acid | |
| Description: | ||
| Labels: | ||
| CAS: | 1078-61-1 | |
| InChi Code: | InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13) |
Properties
PIImol: Skin irritation potential (PII), molecular-based score
| Value | Source or prediction |
|---|---|
| 0 |
experimental value |
| 6.87 |
Eq.3: Phenols with positive LUMO energy (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID40221919 | US EPA CompTox Dashboard |