Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 34S7E43J6G
EPA CompTox DTXSID00177620

Structure

InChI Key NMQDGOQOOUKIGM-UHFFFAOYSA-N
Smiles CCO[P](=O)(OCC)OCCSCC
InChI
InChI=1S/C8H19O4PS/c1-4-10-13(9,11-5-2)12-7-8-14-6-3/h4-8H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H19O4P1S1
Molecular Weight 242.07
AlogP 2.94
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 9.0
Polar Surface Area 44.76
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 23052-51-9
NORMAN SUSDAT
FDA SRS 34S7E43J6G