Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID2068349

Structure

InChI Key MLJVWFGPQCOELH-UHFFFAOYSA-N
Smiles CCOP(=O)(OCC)C(=O)OC
InChI
InChI=1S/C6H13O5P/c1-4-10-12(8,11-5-2)6(7)9-3/h4-5H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H13O5P1
Molecular Weight 196.05
AlogP 2.02
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 5.0
Polar Surface Area 61.83
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 41760-84-3
NORMAN SUSDAT
PubChem 170573
ChemSpider 149126.0