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: | 21 | |
|---|---|---|
| Name: | p-Hydroxyacetophenone | |
| Description: | ||
| Labels: | ||
| CAS: | 99-93-4 | |
| InChi Code: | InChI=1S/C8H8O2/c1-6(9)7-2-4-8(10)5-3-7/h2-5,10H,1H3 |
Properties
PIImol: Skin irritation potential (PII), molecular-based score
| Value | Source or prediction |
|---|---|
| 68 |
experimental value |
| 30.028 |
Eq.2: Phenols with negative LUMO energy (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID0029133 | US EPA CompTox Dashboard |