Keyword(s): Human Metabolites
Molecule Category Free-form
UNII TG77SM513A
EPA CompTox DTXSID6075229

Structure

InChI Key YYDNBUBMBZRNQQ-UHFFFAOYSA-N
Smiles Cc1ccc(cc1)S(=O)(=O)C
InChI
InChI=1S/C8H10O2S/c1-7-3-5-8(6-4-7)11(2,9)10/h3-6H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H10O2S1
Molecular Weight 170.04
AlogP 1.4
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 34.14
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 3185-99-7
NORMAN SUSDAT
FDA SRS TG77SM513A
PubChem 18521
ChemSpider 17493.0