Keyword(s): Human Metabolites
Molecule Category Free-form
UNII Z74RSL9YDY
EPA CompTox DTXSID20196232

Structure

InChI Key XRXNWKIKQFEOGO-UHFFFAOYSA-N
Smiles O=[N+]([O-])C1=CC(F)=CC=C1Br
InChI
InChI=1/C6H3BrFNO2/c7-5-2-1-4(8)3-6(5)9(10)11/h1-3H

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H4BrFNO2
Molecular Weight 218.93
AlogP 2.5
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 43.14
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 446-09-3
NORMAN SUSDAT
FDA SRS Z74RSL9YDY
PubChem 2773383