Keyword(s): Human Metabolites
Molecule Category Free-form
UNII G4M5N22X54
EPA CompTox DTXSID9060522

Structure

InChI Key JTTWNTXHFYNETH-UHFFFAOYSA-N
Smiles CCCOS(=O)(=O)c1ccc(C)cc1
InChI
InChI=1S/C10H14O3S/c1-3-8-13-14(11,12)10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H14O3S1
Molecular Weight 214.07
AlogP 2.11
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 43.37
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 599-91-7
NORMAN SUSDAT
FDA SRS G4M5N22X54
PubChem 69035
ChemSpider 62257.0