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: | 12 | |
|---|---|---|
| Name: | Phenol | |
| Description: | ||
| Labels: | ||
| CAS: | 1336-35-2 | |
| InChi Code: | InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H |
Properties
PIImol: Skin irritation potential (PII), molecular-based score
| Value | Source or prediction |
|---|---|
| 564 |
experimental value |
| 364.75 |
Eq.3: Phenols with positive LUMO energy (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID5021124 | US EPA CompTox Dashboard |