Keyword(s): Human Metabolites
Molecule Category Free-form
UNII FX6W43FRG7
EPA CompTox DTXSID50168205

Structure

InChI Key APBIZVFQQBCAAT-UHFFFAOYSA-N
Smiles OC(=O)c1cscc1Br
InChI
InChI=1S/C5H3BrO2S/c6-4-2-9-1-3(4)5(7)8/h1-2H,(H,7,8)

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H3Br1O2S1
Molecular Weight 205.9
AlogP 2.21
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 37.3
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 16694-17-0
NORMAN SUSDAT
FDA SRS FX6W43FRG7
PubChem 85546
ChemSpider 77151.0