Keyword(s): Human Metabolites
Molecule Category Free-form
UNII A221572SK5
EPA CompTox DTXSID70204356

Structure

InChI Key KVAWWXSLBDVXHJ-UHFFFAOYSA-N
Smiles Clc1cc2c(oc(=O)[nH]2)cc1Br
InChI
InChI=1S/C7H3BrClNO2/c8-3-1-6-5(2-4(3)9)10-7(11)12-6/h1-2H,(H,10,11)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H3Br1Cl1N1O2
Molecular Weight 246.9
AlogP 2.95
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Polar Surface Area 46.26
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 5579-85-1
NORMAN SUSDAT
FDA SRS A221572SK5
PubChem 21749
ChemSpider 20441.0