Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 3YKN12PCEQ
EPA CompTox DTXSID1074468

Structure

InChI Key LVNVQCXLRILPCM-UHFFFAOYSA-N
Smiles CC(C)c1cc(C(=O)C)c(C)cc1
InChI
InChI=1S/C12H16O/c1-8(2)11-6-5-9(3)12(7-11)10(4)13/h5-8H,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H16O1
Molecular Weight 176.12
AlogP 3.32
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 17.07
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 1202-08-0
NORMAN SUSDAT
FDA SRS 3YKN12PCEQ
PubChem 70993
ChemSpider 64153.0