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: | 15 | |
|---|---|---|
| Name: | 2,4-Dihydroxybenzaldehyde | |
| Description: | ||
| Labels: | ||
| CAS: | 95-01-2 | |
| InChi Code: | InChI=1S/C7H6O3/c8-4-5-1-2-6(9)3-7(5)10/h1-4,9-10H |
Properties
PIImol: Skin irritation potential (PII), molecular-based score
| Value | Source or prediction |
|---|---|
| 103.5 |
experimental value |
| 98.758 |
Eq.2: Phenols with negative LUMO energy (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID8021806 | US EPA CompTox Dashboard |