Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 9064NS087D
EPA CompTox DTXSID7065382

Structure

InChI Key JGFBKJBAYISHAG-UHFFFAOYSA-N
Smiles CCOC(=O)C(=O)CC(=O)CC
InChI
InChI=1S/C8H12O4/c1-3-6(9)5-7(10)8(11)12-4-2/h3-5H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H12O4
Molecular Weight 172.07
AlogP 0.49
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 60.44
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 13246-52-1
NORMAN SUSDAT
FDA SRS 9064NS087D
PubChem 61590
ChemSpider 55499.0