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: | 11 | |
|---|---|---|
| Name: | p-tert-Butylphenol | |
| Description: | ||
| Labels: | ||
| CAS: | 98-54-4 | |
| InChi Code: | InChI=1S/C10H14O/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3 |
Properties
PIImol: Skin irritation potential (PII), molecular-based score
| Value | Source or prediction |
|---|---|
| 516.38 |
experimental value |
| 784.73 |
Eq.3: Phenols with positive LUMO energy (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID1020221 | US EPA CompTox Dashboard |