Keyword(s): Human Metabolites
Molecule Category Free-form
UNII O06U450254
EPA CompTox DTXSID40863515

Structure

InChI Key HTXJPMPQYXHDOR-UHFFFAOYSA-N
Smiles CCO[P](=S)(OCC)OCC[S](=O)CC
InChI
InChI=1S/C8H19O4PS2/c1-4-10-13(14,11-5-2)12-7-8-15(9)6-3/h4-8H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H19O4P1S2
Molecular Weight 274.05
AlogP 2.07
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 9.0
Polar Surface Area 44.76
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 5286-73-7
NORMAN SUSDAT
FDA SRS O06U450254