Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 6UAY7Q7GSK
EPA CompTox DTXSID1063061

Structure

InChI Key HPSGLFKWHYAKSF-UHFFFAOYSA-N
Smiles C=CC(=O)OCCc1ccccc1
InChI
InChI=1S/C11H12O2/c1-2-11(12)13-9-8-10-6-4-3-5-7-10/h2-7H,1,8-9H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H12O2
Molecular Weight 176.08
AlogP 1.96
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 26.3
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 3530-36-7
NORMAN SUSDAT
FDA SRS 6UAY7Q7GSK
PubChem 77066
ChemSpider 69512.0