Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 37JG22448T
EPA CompTox DTXSID70204518

Structure

InChI Key ZCZFEIZSYJAXKS-UHFFFAOYSA-N
Smiles OCC(CO)(CO)COC(=O)C=C
InChI
InChI=1S/C8H14O5/c1-2-7(12)13-6-8(3-9,4-10)5-11/h2,9-11H,1,3-6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H14O5
Molecular Weight 190.08
AlogP -1.32
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 86.99
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 55919-77-2
NORMAN SUSDAT
FDA SRS 37JG22448T
PubChem 91938
ChemSpider 83016.0