Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 8R3L8JW7L2
EPA CompTox DTXSID1060396

Structure

InChI Key UVRRJILIXQAAFK-UHFFFAOYSA-N
Smiles Cc1ccc(N)c(Br)c1
InChI
InChI=1S/C7H8BrN/c1-5-2-3-7(9)6(8)4-5/h2-4H,9H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H8Br1N1
Molecular Weight 184.98
AlogP 2.34
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Polar Surface Area 26.02
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 583-68-6
NORMAN SUSDAT
FDA SRS 8R3L8JW7L2
PubChem 11422
ChemSpider 10942.0