Keyword(s): Human Metabolites
Molecule Category Free-form
UNII VTP98DS78E
EPA CompTox DTXSID5060645

Structure

InChI Key AOPBDRUWRLBSDB-UHFFFAOYSA-N
Smiles NC1=C(Br)C=CC=C1
InChI
InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/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 615-36-1
NORMAN SUSDAT
FDA SRS VTP98DS78E
PubChem 11992
ChemSpider 21111816.0