Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 2EJ2DV6SCJ
EPA CompTox DTXSID20223618

Structure

InChI Key OIYTYGOUZOARSH-UHFFFAOYSA-N
Smiles COC(=O)CC(=C)C(=O)O
InChI
InChI=1S/C6H8O4/c1-4(6(8)9)3-5(7)10-2/h1,3H2,2H3,(H,8,9)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H8O4
Molecular Weight 144.04
AlogP 0.19
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 63.6
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 7338-27-4
NORMAN SUSDAT
FDA SRS 2EJ2DV6SCJ
PubChem 81791
ChemSpider 73807.0