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:4
Name:2-Methylresorcinol
Description:
Labels:
CAS:608-25-3
InChi Code:InChI=1S/C7H8O2/c1-5-6(8)3-2-4-7(5)9/h2-4,8-9H,1H3

Properties

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

ValueSource or prediction
31

experimental value

326.11

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

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