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: | 3 | |
|---|---|---|
| Name: | 4-Aminoresorcinol hydrochloride | |
| Description: | The authors most likely used the cation for the calculations. | |
| Labels: | ||
| CAS: | 34781-86-7 | |
| InChi Code: | InChI=1S/C6H7NO2.ClH/c7-5-2-1-4(8)3-6(5)9;/h1-3,8-9H,7H2;1H |
Properties
PIImol: Skin irritation potential (PII), molecular-based score
| Value | Source or prediction |
|---|---|
| 93.75 |
experimental value |
| 14.23 |
Eq.3: Phenols with positive LUMO energy (Training set) |