Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60172116

Structure

InChI Key PDONIKHDXYHTLS-UHFFFAOYSA-N
Smiles Brc1csc(C=O)c1
InChI
InChI=1S/C5H3BrOS/c6-4-1-5(2-7)8-3-4/h1-3H

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H3Br1O1S1
Molecular Weight 189.91
AlogP 2.32
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 17.07
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 18791-75-8
NORMAN SUSDAT
PubChem 87792
ChemSpider 79204.0