Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID6051774

Structure

InChI Key MFHFWRBXPQDZSA-UHFFFAOYSA-N
Smiles Brc1ccc(CC#N)cc1
InChI
InChI=1S/C8H6BrN/c9-8-3-1-7(2-4-8)5-6-10/h1-4H,5H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H6Br1N1
Molecular Weight 194.97
AlogP 2.52
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 23.79
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 16532-79-9
NORMAN SUSDAT
PubChem 27914
ChemSpider 14388.0