10967/153 - QDB Compounds

QsarDB Repository

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:10
Name:p-Ethylphenol
Description:
Labels:
CAS:29471-88-3
InChi Code:InChI=1S/C8H10O/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3

Properties

PIImol: Skin irritation potential (PII), molecular-based score

ValueSource or prediction
777.75

experimental value

601.19

Eq.3: Phenols with positive LUMO energy (Training set)

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