Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 32L8XG37J4
EPA CompTox DTXSID60211352

Structure

InChI Key HQSCPPCMBMFJJN-UHFFFAOYSA-N
Smiles Brc1ccc(cc1)C#N
InChI
InChI=1S/C7H4BrN/c8-7-3-1-6(5-9)2-4-7/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 623-00-7
NORMAN SUSDAT
FDA SRS 32L8XG37J4
PubChem 12162
ChemSpider 11662.0