Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 6SNE2M6TYK
EPA CompTox DTXSID0063315

Structure

InChI Key KWRBXILMRLLABD-UHFFFAOYSA-N
Smiles COc1ccccc1OCC=C
InChI
InChI=1S/C10H12O2/c1-3-8-12-10-7-5-4-6-9(10)11-2/h3-7H,1,8H2,2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H12O2
Molecular Weight 164.08
AlogP 2.26
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 18.46
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 4125-43-3
NORMAN SUSDAT
FDA SRS 6SNE2M6TYK
PubChem 77777
ChemSpider 70174.0