Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 289PPW3SG4
EPA CompTox DTXSID0047080

Structure

InChI Key QNGNSVIICDLXHT-UHFFFAOYSA-N
Smiles CCc1ccc(C=O)cc1
InChI
InChI=1S/C9H10O/c1-2-8-3-5-9(7-10)6-4-8/h3-7H,2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H10O1
Molecular Weight 134.07
AlogP 2.06
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 17.07
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 4748-78-1
NORMAN SUSDAT
FDA SRS 289PPW3SG4
PubChem 20861
ChemSpider 21105903.0