Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 5OX41CNH1C
EPA CompTox DTXSID3073131

Structure

InChI Key HWBLTYHIEYOAOL-UHFFFAOYSA-N
Smiles CC(C)OS(=O)(=O)OC(C)C
InChI
InChI=1S/C6H14O4S/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H14O4S1
Molecular Weight 182.06
AlogP 1.08
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 52.6
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 2973-10-6
NORMAN SUSDAT
FDA SRS 5OX41CNH1C
PubChem 18096
ChemSpider 17093.0