Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90241344

Structure

InChI Key AFLLVELQLSQJHK-UHFFFAOYSA-N
Smiles ClC1=CC(Br)=CC2=C1C=CC(=O)N2
InChI
InChI=1S/C9H5BrClNO/c10-5-3-7(11)6-1-2-9(13)12-8(6)4-5/h1-4H,(H,12,13)

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 94275-80-6
NORMAN SUSDAT
PubChem 16206095
ChemSpider 17334269.0