Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 9W5K8J5F6B
EPA CompTox DTXSID40179345

Structure

InChI Key QGLAYJCJLHNIGJ-UHFFFAOYSA-N
Smiles Cc1cc(Br)cc(C)c1N
InChI
InChI=1S/C8H10BrN/c1-5-3-7(9)4-6(2)8(5)10/h3-4H,10H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H10Br1N1
Molecular Weight 199.0
AlogP 2.65
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Polar Surface Area 26.02
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 24596-19-8
NORMAN SUSDAT
FDA SRS 9W5K8J5F6B
PubChem 90549
ChemSpider 81756.0