Keyword(s): Human Metabolites
Molecule Category Free-form
UNII BC7DGV5BTR
EPA CompTox DTXSID60227236

Structure

InChI Key ADJQQSUBKRASQN-UHFFFAOYSA-N
Smiles Oc1c(Br)cc(Cl)c2cccnc12
InChI
InChI=1S/C9H5BrClNO/c10-6-4-7(11)5-2-1-3-12-8(5)9(6)13/h1-4,13H

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H5Br1Cl1N1O1
Molecular Weight 256.92
AlogP 3.36
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Polar Surface Area 33.12
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 7640-33-7
NORMAN SUSDAT
FDA SRS BC7DGV5BTR
PubChem 82095
ChemSpider 74091.0