Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30420176

Structure

InChI Key JIPDPVQPKLVDIU-UHFFFAOYSA-N
Smiles Nc1cc(Cl)c(OC(F)(F)C(F)F)c(Cl)c1
InChI
InChI=1S/C8H5Cl2F4NO/c9-4-1-3(15)2-5(10)6(4)16-8(13,14)7(11)12/h1-2,7H,15H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H5Cl2F4N1O1
Molecular Weight 276.97
AlogP 3.81
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 35.25
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 104147-32-2
NORMAN SUSDAT
PubChem 5463763
ChemSpider 4576333.0