Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00192616

Structure

InChI Key RXQNKKRGJJRMKD-UHFFFAOYSA-N
Smiles Cc1ccc(Br)cc1N
InChI
InChI=1S/C7H8BrN/c1-5-2-3-6(8)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 39478-78-9
NORMAN SUSDAT
PubChem 2734805
ChemSpider 10943.0