Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00344911

Structure

InChI Key ODFDZOQJRPDQDF-UHFFFAOYSA-N
Smiles CN1C(=C(C=N1)Br)N
InChI
InChI=1S/C4H6BrN3/c1-8-4(6)3(5)2-7-8/h2H,6H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H6Br1N3
Molecular Weight 174.97
AlogP 0.76
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Polar Surface Area 43.84
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 105675-85-2
NORMAN SUSDAT
PubChem 600351
ChemSpider 521937.0