Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10192425

Structure

InChI Key IGYSFJHVFHNOEI-UHFFFAOYSA-N
Smiles BrCCC(C#N)(c1ccccc1)c1ccccc1
InChI
InChI=1S/C16H14BrN/c17-12-11-16(13-18,14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10H,11-12H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H14Br1N1
Molecular Weight 299.03
AlogP 4.28
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 23.79
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 39186-58-8
NORMAN SUSDAT
PubChem 96575
ChemSpider 9566.0