Keyword(s): Human Metabolites
Molecule Category Free-form
UNII UCB3ZIC58Q
EPA CompTox DTXSID3065087

Structure

InChI Key WPBNLDNIZUGLJL-UHFFFAOYSA-N
Smiles C=CC(=O)OCC#C
InChI
InChI=1S/C6H6O2/c1-3-5-8-6(7)4-2/h1,4H,2,5H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H6O2
Molecular Weight 110.04
AlogP 0.35
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 26.3
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 10477-47-1
NORMAN SUSDAT
FDA SRS UCB3ZIC58Q
PubChem 82655
ChemSpider 74590.0