Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50986865

Structure

InChI Key YHHZABJZHHCDNW-UHFFFAOYSA-N
Smiles O=C(OC)C1=CCS(=O)(=O)C1
InChI
InChI=1/C6H8O4S/c1-10-6(7)5-2-3-11(8,9)4-5/h2H,3-4H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H8O4S
Molecular Weight 176.01
AlogP -0.49
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 1.0
Polar Surface Area 60.44
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 67488-50-0
NORMAN SUSDAT
PubChem 368979