Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 8LSJ4JR86W
EPA CompTox DTXSID50174366

Structure

InChI Key AFMPMSCZPVNPEM-UHFFFAOYSA-N
Smiles Brc1c(cccc1)C#N
InChI
InChI=1S/C7H4BrN/c8-7-4-2-1-3-6(7)5-9/h1-4H

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H4Br1N1
Molecular Weight 180.95
AlogP 2.32
Hydrogen Bond Acceptor 1.0
Polar Surface Area 23.79
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 2042-37-7
NORMAN SUSDAT
FDA SRS 8LSJ4JR86W
PubChem 16272
ChemSpider 15440.0