Keyword(s): Human Metabolites
Molecule Category Free-form
UNII C9MMT5Y6ZU
EPA CompTox DTXSID50159734

Structure

InChI Key UYJCNOMEGPDXMV-UHFFFAOYSA-N
Smiles Cc1cc(C)c2CCCC(=O)c2c1
InChI
InChI=1S/C12H14O/c1-8-6-9(2)10-4-3-5-12(13)11(10)7-8/h6-7H,3-5H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H14O1
Molecular Weight 174.1
AlogP 2.82
Hydrogen Bond Acceptor 1.0
Polar Surface Area 17.07
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 13621-25-5
NORMAN SUSDAT
FDA SRS C9MMT5Y6ZU
PubChem 83619
ChemSpider 75445.0