Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90274172

Structure

InChI Key ORAAZVDXWSKZHK-UHFFFAOYSA-N
Smiles CC(CCl)OP(O)(=O)OC(C)CCl
InChI
InChI=1S/C6H13Cl2O4P/c1-5(3-7)11-13(9,10)12-6(2)4-8/h5-6H,3-4H2,1-2H3,(H,9,10)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H13Cl2O4P1
Molecular Weight 249.99
AlogP 2.37
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 55.76
Heavy Atoms 13.0

Cross References

Resources Reference
NORMAN SUSDAT
PubChem 101640759
ChemSpider 48059400.0