Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00203675

Structure

InChI Key HRTGCDRCJQKACR-UHFFFAOYSA-N
Smiles COC(=O)C(=C)P(=O)(OC)OC
InChI
InChI=1S/C6H11O5P/c1-5(6(7)9-2)12(8,10-3)11-4/h1H2,2-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H11O5P1
Molecular Weight 194.03
AlogP 1.16
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 4.0
Polar Surface Area 61.83
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 55168-74-6
NORMAN SUSDAT
PubChem 3016938
ChemSpider 72283.0