Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 7JP1R2F6C6
EPA CompTox DTXSID50871146

Structure

InChI Key XUHFBOUSHUEAQZ-UHFFFAOYSA-N
Smiles N#CC(Br)C=1C=CC=CC1
InChI
InChI=1/C8H6BrN/c9-8(6-10)7-4-2-1-3-5-7/h1-5,8H

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H6BrN
Molecular Weight 194.97
AlogP 2.65
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 5798-79-8
NORMAN SUSDAT
FDA SRS 7JP1R2F6C6
PubChem 22044