Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID4075322

Structure

InChI Key UUZYFBXKWIQKTF-UHFFFAOYSA-N
Smiles Brc1cccc(CC#N)c1
InChI
InChI=1S/C8H6BrN/c9-8-3-1-2-7(6-8)4-5-10/h1-3,6H,4H2

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 31938-07-5
NORMAN SUSDAT
PubChem 36023
ChemSpider 33137.0