Keyword(s): Human Metabolites
Molecule Category Free-form
UNII J80Z7D1K94
EPA CompTox DTXSID1068229

Structure

InChI Key QATHVLKLWVUSRC-UHFFFAOYSA-N
Smiles CC(C)C(=O)CCc1ccccc1
InChI
InChI=1S/C12H16O/c1-10(2)12(13)9-8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H16O1
Molecular Weight 176.12
AlogP 2.84
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 17.07
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 40463-09-0
NORMAN SUSDAT
FDA SRS J80Z7D1K94
PubChem 170307
ChemSpider 148914.0