Keyword(s): Human Metabolites
Molecule Category Free-form
UNII VM496N698A
EPA CompTox DTXSID60203792

Structure

InChI Key IILVSKMKMOJHMA-UHFFFAOYSA-N
Smiles Cc1c(Br)cccc1N
InChI
InChI=1S/C7H8BrN/c1-5-6(8)3-2-4-7(5)9/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 55289-36-6
NORMAN SUSDAT
FDA SRS VM496N698A
PubChem 123538
ChemSpider 110132.0