Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 5MJ1D14W7W
EPA CompTox DTXSID2068715

Structure

InChI Key DAMITWKYTRCTAO-UHFFFAOYSA-N
Smiles CCc1ccc(C(C)=O)c(CC)c1
InChI
InChI=1S/C12H16O/c1-4-10-6-7-12(9(3)13)11(5-2)8-10/h6-8H,4-5H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H16O1
Molecular Weight 176.12
AlogP 3.01
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 17.07
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 52191-01-2
NORMAN SUSDAT
FDA SRS 5MJ1D14W7W
PubChem 104114
ChemSpider 93996.0