Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID6069323

Structure

InChI Key XFHAYQGHHKCVBA-UHFFFAOYSA-N
Smiles Cc1c(Br)cc(N)c(N)n1
InChI
InChI=1S/C6H8BrN3/c1-3-4(7)2-5(8)6(9)10-3/h2H,8H2,1H3,(H2,9,10)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H8Br1N3
Molecular Weight 200.99
AlogP 1.32
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Polar Surface Area 64.93
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 59352-90-8
NORMAN SUSDAT
PubChem 101022
ChemSpider 91270.0