Keyword(s): Human Metabolites
Molecule Category Free-form
UNII FRH3QXC7EA
EPA CompTox DTXSID40194018

Structure

InChI Key RQCOPVYEHVOEMR-UHFFFAOYSA-N
Smiles CCOCC(=O)CC(=O)OCC
InChI
InChI=1S/C8H14O4/c1-3-11-6-7(9)5-8(10)12-4-2/h3-6H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H14O4
Molecular Weight 174.09
AlogP 0.55
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 6.0
Polar Surface Area 52.6
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 41051-14-3
NORMAN SUSDAT
FDA SRS FRH3QXC7EA
PubChem 3016245
ChemSpider 2284224.0