Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40209833

Structure

InChI Key MQJBOCAFCBRKTK-UHFFFAOYSA-N
Smiles FC(F)(OC1=CC=C(N)C=C1)C(Cl)Cl
InChI
InChI=1/C8H7Cl2F2NO/c9-7(10)8(11,12)14-6-3-1-5(13)2-4-6/h1-4,7H,13H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H7Cl2F2NO
Molecular Weight 240.99
AlogP 3.04
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 35.25
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 60984-93-2
NORMAN SUSDAT
PubChem 3017213