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: | 8 | |
|---|---|---|
| Name: | 3,4-Dihydroxyphenylacetic acid | |
| Description: | ||
| Labels: | ||
| CAS: | 102-32-9 | |
| InChi Code: | InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12) |
Properties
PIImol: Skin irritation potential (PII), molecular-based score
| Value | Source or prediction |
|---|---|
| 0 |
experimental value |
| 60 |
Eq.3: Phenols with positive LUMO energy (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID9074430 | US EPA CompTox Dashboard |