Keyword(s): Human Metabolites
Molecule Category Free-form
UNII DU7SD24F59
EPA CompTox DTXSID8068414

Structure

InChI Key SEOZHXRTVJPQPZ-UHFFFAOYSA-N
Smiles Cc1[nH+]c(N)ccc1Br
InChI
InChI=1S/C6H7BrN2/c1-4-5(7)2-3-6(8)9-4/h2-3H,1H3,(H2,8,9)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H7Br1N2
Molecular Weight 185.98
AlogP 1.57
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 2.0
Polar Surface Area 39.64
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 42753-71-9
NORMAN SUSDAT
FDA SRS DU7SD24F59
PubChem 170678
ChemSpider 71103.0