Keyword(s): Human Metabolites
Molecule Category Salt-form
UNII SV47XD54FW
EPA CompTox DTXSID40227911

Structure

InChI Key NLCWQDBHURVCMI-UHFFFAOYSA-M
Smiles [Na+].Nc1c(Cl)c(=O)[n-]c(F)c1Cl
InChI
InChI=1S/C5H3Cl2FN2O/c6-1-3(9)2(7)5(11)10-4(1)8/h(H3,9,10,11)

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H3Cl2F1N2O1
Molecular Weight 195.96
AlogP 1.82
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Polar Surface Area 59.14
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 77130-83-7
NORMAN SUSDAT
FDA SRS SV47XD54FW
PubChem 44149084
ChemSpider 21163181.0