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: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

ValueSource or prediction
213.13

experimental value

179.812

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

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