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: | 16 | |
|---|---|---|
| Name: | 2-Nitroresorcinol | |
| Description: | ||
| Labels: | ||
| CAS: | 601-89-8 | |
| InChi Code: | InChI=1S/C6H5NO4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H |
Properties
PIImol: Skin irritation potential (PII), molecular-based score
| Value | Source or prediction |
|---|---|
| 213.13 |
experimental value |
| 179.812 |
Eq.2: Phenols with negative LUMO energy (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID4060525 | US EPA CompTox Dashboard |