Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 0RR61TC330
EPA CompTox DTXSID7021867

Structure

InChI Key WDFQBORIUYODSI-UHFFFAOYSA-N
Smiles Nc1ccc(Br)cc1
InChI
InChI=1S/C6H6BrN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H6Br1N1
Molecular Weight 170.97
AlogP 2.03
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Polar Surface Area 26.02
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 106-40-1
NORMAN SUSDAT
FDA SRS 0RR61TC330
PubChem 7807
ChemSpider 7519.0