Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 150B65AI4O
EPA CompTox DTXSID1075228

Structure

InChI Key JCDWETOKTFWTHA-UHFFFAOYSA-N
Smiles C1=C(C=CC=C1)[S](=O)(=O)C
InChI
InChI=1S/C7H8O2S/c1-10(8,9)7-5-3-2-4-6-7/h2-6H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H8O2S1
Molecular Weight 156.02
AlogP 1.09
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 34.14
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 3112-85-4
NORMAN SUSDAT
FDA SRS 150B65AI4O
PubChem 18369
ChemSpider 17347.0