Keyword(s): Human Metabolites
Molecule Category Free-form
UNII S53DVM2W5X
EPA CompTox DTXSID70188309

Structure

InChI Key WPBUABKBDHGOAJ-UHFFFAOYSA-N
Smiles Cc1ccc(CCC=O)o1
InChI
InChI=1S/C8H10O2/c1-7-4-5-8(10-7)3-2-6-9/h4-6H,2-3H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H10O2
Molecular Weight 138.07
AlogP 1.72
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 30.21
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 34756-16-6
NORMAN SUSDAT
FDA SRS S53DVM2W5X
PubChem 99537
ChemSpider 89925.0