Keyword(s): Human Metabolites
Molecule Category Free-form
UNII W72HA95JJC
EPA CompTox DTXSID2060412

Structure

InChI Key DENKGPBHLYFNGK-UHFFFAOYSA-N
Smiles ClC(=O)c1ccc(Br)cc1
InChI
InChI=1S/C7H4BrClO/c8-6-3-1-5(2-4-6)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 586-75-4
NORMAN SUSDAT
FDA SRS W72HA95JJC
PubChem 68515
ChemSpider 61790.0