Keyword(s): Human Metabolites
Molecule Category Free-form
UNII JHF9X2MG7W
EPA CompTox DTXSID00231796

Structure

InChI Key FRJNKYGTHPUSJR-UHFFFAOYSA-N
Smiles O=S1(=O)C=Cc2c1cccc2
InChI
InChI=1S/C8H6O2S/c9-11(10)6-5-7-3-1-2-4-8(7)11/h1-6H

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H6O2S1
Molecular Weight 166.01
AlogP 1.44
Hydrogen Bond Acceptor 2.0
Polar Surface Area 34.14
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 825-44-5
NORMAN SUSDAT
FDA SRS JHF9X2MG7W
PubChem 69997
ChemSpider 63189.0