Keyword(s): Human Metabolites
Molecule Category Free-form
UNII SEL7RD3BBR
EPA CompTox DTXSID80221776

Structure

InChI Key NZCKTGCKFJDGFD-UHFFFAOYSA-N
Smiles ClC(=O)c1c(Br)cccc1
InChI
InChI=1S/C7H4BrClO/c8-6-4-2-1-3-5(6)7(9)10/h1-4H

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H4Br1Cl1O1
Molecular Weight 217.91
AlogP 2.83
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 17.07
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 7154-66-7
NORMAN SUSDAT
FDA SRS SEL7RD3BBR
PubChem 23542
ChemSpider 22012.0