Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 58N3GW8AKH
EPA CompTox DTXSID8071063

Structure

InChI Key PWBRLMKOCGLZAH-UHFFFAOYSA-N
Smiles CCc1ccc(CC=O)cc1
InChI
InChI=1S/C10H12O/c1-2-9-3-5-10(6-4-9)7-8-11/h3-6,8H,2,7H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H12O1
Molecular Weight 148.09
AlogP 1.99
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 17.07
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 68083-54-5
NORMAN SUSDAT
FDA SRS 58N3GW8AKH
PubChem 106521
ChemSpider 95898.0