Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00345807

Structure

InChI Key WXNPZQIRDCDLJD-UHFFFAOYSA-N
Smiles Nc1ncc(cc1Cl)C(F)(F)F
InChI
InChI=1S/C6H4ClF3N2/c7-4-1-3(6(8,9)10)2-12-5(4)11/h1-2H,(H2,11,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H4Cl1F3N2
Molecular Weight 196.0
AlogP 2.34
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Polar Surface Area 38.91
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 79456-26-1
NORMAN SUSDAT
PubChem 607248
ChemSpider 527852.0