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: | 7 | |
|---|---|---|
| Name: | 3,5-Dihydroxybenzyl alcohol | |
| Description: | ||
| Labels: | ||
| CAS: | 29654-55-5 | |
| InChi Code: | InChI=1S/C7H8O3/c8-4-5-1-6(9)3-7(10)2-5/h1-3,8-10H,4H2 |
Properties
PIImol: Skin irritation potential (PII), molecular-based score
| Value | Source or prediction |
|---|---|
| 52.5 |
experimental value |
| -27.4 |
Eq.3: Phenols with positive LUMO energy (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID30183830 | US EPA CompTox Dashboard |