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: | 17 | |
|---|---|---|
| Name: | 2',4'-Dihydroxyacetophenone | |
| Description: | ||
| Labels: | ||
| CAS: | 89-84-9 | |
| InChi Code: | InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3 |
Properties
PIImol: Skin irritation potential (PII), molecular-based score
| Value | Source or prediction |
|---|---|
| 0 |
experimental value |
| 40.93 |
Eq.2: Phenols with negative LUMO energy (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID4058998 | US EPA CompTox Dashboard |