Keyword(s): Human Metabolites
Molecule Category Free-form
UNII EC89WNW2NB
EPA CompTox DTXSID5067423

Structure

InChI Key OBKNNDFYPUVJOP-UHFFFAOYSA-N
Smiles F[B-](F)(F)F.N#[N+]c1cccc2ccccc12
InChI
InChI=1S/C10H7N2/c11-12-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H/q+1

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H7N2
Molecular Weight 155.06
AlogP 3.32
Hydrogen Bond Acceptor 1.0
Polar Surface Area 28.15
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 28912-93-8
NORMAN SUSDAT
FDA SRS EC89WNW2NB
PubChem 120093
ChemSpider 107210.0