Keyword(s): Human Metabolites
Molecule Category Free-form
UNII LU45GJ7EDL
EPA CompTox DTXSID10174483

Structure

InChI Key WRJZDDJYWWJLIS-UHFFFAOYSA-N
Smiles CC(C)CCC(=O)c1ccccc1
InChI
InChI=1S/C12H16O/c1-10(2)8-9-12(13)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 3.31
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 2050-07-9
NORMAN SUSDAT
FDA SRS LU45GJ7EDL
PubChem 80301
ChemSpider 72541.0