Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 9M38AQC7J8
EPA CompTox DTXSID00219771

Structure

InChI Key STXAVEHFKAXGOX-UHFFFAOYSA-N
Smiles Brc1cccc(c1)C#N
InChI
InChI=1S/C7H4BrN/c8-7-3-1-2-6(4-7)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 6952-59-6
NORMAN SUSDAT
FDA SRS 9M38AQC7J8
PubChem 23381
ChemSpider 21865.0