Keyword(s): Human Metabolites
Molecule Category Free-form
UNII QP6YYJ8SBB
EPA CompTox DTXSID5062390

Structure

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

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H14O4
Molecular Weight 186.09
AlogP 1.06
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 52.6
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 2409-52-1
NORMAN SUSDAT
FDA SRS QP6YYJ8SBB
PubChem 75481
ChemSpider 68010.0