Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 4KE28XZ9GX
EPA CompTox DTXSID7060918

Structure

InChI Key XNERWVPQCYSMLC-UHFFFAOYSA-N
Smiles OC(=O)C#Cc1ccccc1
InChI
InChI=1S/C9H6O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,(H,10,11)

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H6O2
Molecular Weight 146.04
AlogP 1.12
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Polar Surface Area 37.3
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 637-44-5
NORMAN SUSDAT
FDA SRS 4KE28XZ9GX
PubChem 69475
ChemSpider 62682.0