Keyword(s): Human Metabolites
Molecule Category Free-form
UNII VS8NFO6O1G
EPA CompTox DTXSID30192129

Structure

InChI Key YRGMYJUKFJPNPD-UHFFFAOYSA-N
Smiles Nc1cc(Br)c[nH+]c1N
InChI
InChI=1S/C5H6BrN3/c6-3-1-4(7)5(8)9-2-3/h1-2H,7H2,(H2,8,9)

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H6Br1N3
Molecular Weight 186.97
AlogP 1.01
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Polar Surface Area 64.93
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 38875-53-5
NORMAN SUSDAT
FDA SRS VS8NFO6O1G
PubChem 691156
ChemSpider 96430.0