Keyword(s): Human Metabolites
Molecule Category Free-form
UNII C770NNA46K
EPA CompTox DTXSID10865223

Structure

InChI Key UQNYAMFNNOTGCQ-UHFFFAOYSA-N
Smiles CC[S](=O)(=O)CCO[P](=S)(OC)OC
InChI
InChI=1S/C6H15O5PS2/c1-4-14(7,8)6-5-11-12(13,9-2)10-3/h4-6H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H15O5P1S2
Molecular Weight 262.01
AlogP 0.96
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 7.0
Polar Surface Area 61.83
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 25476-48-6
NORMAN SUSDAT
FDA SRS C770NNA46K