Keyword(s): Human Metabolites
Molecule Category Free-form
UNII GE1PF3049F
EPA CompTox DTXSID8061925

Structure

InChI Key SHWINQXIGSEZAP-UHFFFAOYSA-N
Smiles COC(=O)CCCCCC(=O)OC
InChI
InChI=1S/C9H16O4/c1-12-8(10)6-4-3-5-7-9(11)13-2/h3-7H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H16O4
Molecular Weight 188.1
AlogP 1.28
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 6.0
Polar Surface Area 52.6
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 1732-08-7
NORMAN SUSDAT
FDA SRS GE1PF3049F
PubChem 74416
ChemSpider 67008.0