Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID4071186

Structure

InChI Key WZXKPNYMUZGZIA-UHFFFAOYSA-N
Smiles CCCOC(=O)/C=C/c1ccc(OC)cc1
InChI
InChI=1S/C13H16O3/c1-3-10-16-13(14)9-6-11-4-7-12(15-2)8-5-11/h4-9H,3,10H2,1-2H3/b9-6+

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H16O3
Molecular Weight 220.11
AlogP 2.66
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 35.53
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 68141-12-8
NORMAN SUSDAT
PubChem 101366
ChemSpider 91596.0