Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 5Y2DRA8MJW
EPA CompTox DTXSID4060448

Structure

InChI Key DHYHYLGCQVVLOQ-UHFFFAOYSA-N
Smiles Nc1cc(Br)ccc1
InChI
InChI=1S/C6H6BrN/c7-5-2-1-3-6(8)4-5/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 591-19-5
NORMAN SUSDAT
FDA SRS 5Y2DRA8MJW
PubChem 11562
ChemSpider 13860633.0