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:17
Name:2',4'-Dihydroxyacetophenone
Description:
Labels:
CAS:89-84-9
InChi Code:InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3

Properties

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

ValueSource or prediction
0

experimental value

40.93

Eq.2: Phenols with negative LUMO energy (Training set)

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