Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID1068564

Structure

InChI Key WJRLRVSUBGIUGI-UHFFFAOYSA-N
Smiles CCOC(=O)/C=C/c1c(OCC)cccc1
InChI
InChI=1S/C13H16O3/c1-3-15-12-8-6-5-7-11(12)9-10-13(14)16-4-2/h5-10H,3-4H2,1-2H3/b10-9+

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 50636-22-1
NORMAN SUSDAT
PubChem 170875
ChemSpider 149392.0