Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID0067979

Structure

InChI Key USJZRMMIXCKQRV-UHFFFAOYSA-N
Smiles O=[N+]([O-])C=1C=C(C(Cl)=C(C1N(CC)CC)[N+](=O)[O-])C(F)(F)F
InChI
InChI=1/C11H11ClF3N3O4/c1-3-16(4-2)9-7(17(19)20)5-6(11(13,14)15)8(12)10(9)18(21)22/h5H,3-4H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H13ClF3N3O4
Molecular Weight 341.04
AlogP 4.02
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 5.0
Polar Surface Area 89.52
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 36438-51-4
NORMAN SUSDAT
PubChem 118978