Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50888279

Structure

InChI Key HXFDZDVKIPFWFE-UHFFFAOYSA-N
Smiles O=C(OCCC(=CC)C)C=1C=CC=CC1
InChI
InChI=1/C13H16O2/c1-3-11(2)9-10-15-13(14)12-7-5-4-6-8-12/h3-8H,9-10H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H16O2
Molecular Weight 204.12
AlogP 3.2
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 26.3
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 72845-36-4
NORMAN SUSDAT
PubChem 175212