Keyword(s): Human Metabolites
Molecule Category Free-form
UNII D56NXJ5UMC
EPA CompTox DTXSID80165984

Structure

InChI Key KYYUCZOHNYSLFV-UHFFFAOYSA-N
Smiles CCOC(=O)C1(CC1)C(=O)OCC
InChI
InChI=1S/C9H14O4/c1-3-12-7(10)9(5-6-9)8(11)13-4-2/h3-6H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H14O4
Molecular Weight 186.09
AlogP 0.89
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 52.6
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 1559-02-0
NORMAN SUSDAT
FDA SRS D56NXJ5UMC
PubChem 73790
ChemSpider 9863.0