Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 09CYB3Z9MR
EPA CompTox DTXSID9074858

Structure

InChI Key ACJOYTKWHPEIHW-UHFFFAOYSA-N
Smiles CCOC(=O)C#Cc1ccccc1
InChI
InChI=1S/C11H10O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-7H,2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H10O2
Molecular Weight 174.07
AlogP 1.6
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 26.3
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 2216-94-6
NORMAN SUSDAT
FDA SRS 09CYB3Z9MR
PubChem 91516
ChemSpider 8525.0