Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30179011

Structure

InChI Key ITNMAZSPBLRJLU-UHFFFAOYSA-N
Smiles Nc1c(Cl)cc(cc1Cl)C(F)(F)F
InChI
InChI=1S/C7H4Cl2F3N/c8-4-1-3(7(10,11)12)2-5(9)6(4)13/h1-2H,13H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H4Cl2F3N1
Molecular Weight 228.97
AlogP 3.59
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Polar Surface Area 26.02
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 24279-39-8
NORMAN SUSDAT
PubChem 141094
ChemSpider 124456.0