Keyword(s): Human Metabolites
Molecule Category Free-form
UNII GRQ3CQ6SPP
EPA CompTox DTXSID50212510

Structure

InChI Key ZGBUXZJMZBBISR-UHFFFAOYSA-N
Smiles CCOC(=O)CCC(=O)CCC(=O)OCC
InChI
InChI=1S/C11H18O5/c1-3-15-10(13)7-5-9(12)6-8-11(14)16-4-2/h3-8H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H18O5
Molecular Weight 230.12
AlogP 1.24
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 8.0
Polar Surface Area 69.67
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 6317-49-3
NORMAN SUSDAT
FDA SRS GRQ3CQ6SPP
PubChem 80592
ChemSpider 72783.0