Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 39M9R3Q494
EPA CompTox DTXSID5041697

Structure

InChI Key BKAQXYNWONVOAX-UHFFFAOYNA-N
Smiles CCCC(=O)OC(C(Cl)(Cl)Cl)P(=O)(OC)OC
InChI
InChI=1S/C8H14Cl3O5P/c1-4-5-6(12)16-7(8(9,10)11)17(13,14-2)15-3/h7H,4-5H2,1-3H3/t7-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H14Cl3O5P1
Molecular Weight 325.96
AlogP 3.51
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 6.0
Polar Surface Area 61.83
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 126-22-7
NORMAN SUSDAT
FDA SRS 39M9R3Q494
ChemSpider 29076.0