Keyword(s): Human Metabolites
Molecule Category Free-form
UNII J4K0KB7I7Y
EPA CompTox DTXSID8041581

Structure

InChI Key ZRCQYAQOWIQUBA-UHFFFAOYSA-N
Smiles CCOC(=O)CS[P](=O)(OCC)OCC
InChI
InChI=1S/C8H17O5PS/c1-4-11-8(9)7-15-14(10,12-5-2)13-6-3/h4-7H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H17O5P1S1
Molecular Weight 256.05
AlogP 2.46
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 8.0
Polar Surface Area 61.83
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 2425-25-4
NORMAN SUSDAT
FDA SRS J4K0KB7I7Y