Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 5968YP3D2X
EPA CompTox DTXSID40174810

Structure

InChI Key ZIPUIRKPZYIHLV-UHFFFAOYSA-N
Smiles Sc1c(Br)ccc2cccnc12
InChI
InChI=1S/C9H6BrNS/c10-7-4-3-6-2-1-5-11-8(6)9(7)12/h1-5,12H

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H6Br1N1S1
Molecular Weight 238.94
AlogP 3.29
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Polar Surface Area 12.89
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 20738-25-4
NORMAN SUSDAT
FDA SRS 5968YP3D2X
PubChem 88677
ChemSpider 80014.0