Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90176925

Structure

InChI Key RHFZTBSULNJWEI-UHFFFAOYSA-N
Smiles COC=C(C(=O)OC)C(=O)OC
InChI
InChI=1S/C7H10O5/c1-10-4-5(6(8)11-2)7(9)12-3/h4H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H10O5
Molecular Weight 174.05
AlogP -0.14
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 3.0
Polar Surface Area 61.83
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 22398-14-7
NORMAN SUSDAT
PubChem 90770
ChemSpider 81955.0