Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID3071488

Structure

InChI Key ICJBHRVOMUBBCB-UHFFFAOYSA-N
Smiles Nc1c2ccccc2c(Br)cc1S(=O)(=O)O
InChI
InChI=1S/C10H8BrNO3S/c11-8-5-9(16(13,14)15)10(12)7-4-2-1-3-6(7)8/h1-5H,12H2,(H,13,14,15)

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H8Br1N1O3S1
Molecular Weight 300.94
AlogP 2.43
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 80.39
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 68399-97-3
NORMAN SUSDAT
PubChem 110149
ChemSpider 98916.0