Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20193160

Structure

InChI Key LQAWZEZWVLAIHL-UHFFFAOYSA-N
Smiles CCOC(=O)C(=COC)C(=O)OCC
InChI
InChI=1S/C9H14O5/c1-4-13-8(10)7(6-12-3)9(11)14-5-2/h6H,4-5H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H14O5
Molecular Weight 202.08
AlogP 0.64
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 5.0
Polar Surface Area 61.83
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 40131-09-7
NORMAN SUSDAT
PubChem 3016162
ChemSpider 2284159.0