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: | 14 | |
|---|---|---|
| Name: | 2,4-Dihydroxybenzoic acid | |
| Description: | ||
| Labels: | ||
| CAS: | 89-86-1 | |
| InChi Code: | InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11) |
Properties
PIImol: Skin irritation potential (PII), molecular-based score
| Value | Source or prediction |
|---|---|
| 96.25 |
experimental value |
| 97.81 |
Eq.2: Phenols with negative LUMO energy (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID0025074 | US EPA CompTox Dashboard |