Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 3UQ7N6O63K
EPA CompTox DTXSID9037535

Structure

InChI Key GRPRVIYRYGLIJU-UHFFFAOYSA-N
Smiles CCOP(=O)(OCC)SCCSCC
InChI
InChI=1S/C8H19O3PS2/c1-4-10-12(9,11-5-2)14-8-7-13-6-3/h4-8H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H19O3P1S2
Molecular Weight 258.05
AlogP 3.65
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 9.0
Polar Surface Area 35.53
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 126-75-0
NORMAN SUSDAT
FDA SRS 3UQ7N6O63K
PubChem 24723
ChemSpider 23115.0