Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID3065950

Structure

InChI Key XZZUAUYBSOXKLR-UHFFFAOYSA-N
Smiles C=CCOC(=O)CCc1ccccc1
InChI
InChI=1S/C12H14O2/c1-2-10-14-12(13)9-8-11-6-4-3-5-7-11/h2-7H,1,8-10H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H14O2
Molecular Weight 190.1
AlogP 2.35
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 26.3
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 15814-45-6
NORMAN SUSDAT
PubChem 85120
ChemSpider 76770.0