Keyword(s): Human Metabolites
Molecule Category Free-form
UNII LOW85U4E3X
EPA CompTox DTXSID9041572

Structure

InChI Key AISZOMRXKKCPIS-UHFFFAOYSA-N
Smiles CCOC(=O)CS[P](=S)(OCC)OCC
InChI
InChI=1S/C8H17O4PS2/c1-4-10-8(9)7-15-13(14,11-5-2)12-6-3/h4-7H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H17O4P1S2
Molecular Weight 272.03
AlogP 2.58
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 8.0
Polar Surface Area 44.76
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 919-54-0
NORMAN SUSDAT
FDA SRS LOW85U4E3X