Keyword(s): Human Metabolites
Molecule Category Free-form
UNII SX6J8M5Z5H
EPA CompTox DTXSID0061616

Structure

InChI Key ARIREUPIXAKDAY-UHFFFAOYSA-N
Smiles CCCCc1ccc(C=O)cc1
InChI
InChI=1S/C11H14O/c1-2-3-4-10-5-7-11(9-12)8-6-10/h5-9H,2-4H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H14O1
Molecular Weight 162.1
AlogP 2.84
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 17.07
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 1200-14-2
NORMAN SUSDAT
FDA SRS SX6J8M5Z5H
PubChem 70988
ChemSpider 64149.0