1-(2,4-DINITROPHENYL)-4-PHENYLPYRIDINIUM CHLORIDE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID50884559

Structure

InChI Key RSXRFUAHTDVCQT-UHFFFAOYSA-M
Smiles [Cl-].O=[N+]([O-])C=1C=CC(=C(C1)[N+](=O)[O-])[N+]=2C=CC(=CC2)C=3C=CC=CC3
InChI
InChI=1/C17H12N3O4.ClH/c21-19(22)15-6-7-16(17(12-15)20(23)24)18-10-8-14(9-11-18)13-4-2-1-3-5-13;/h1-12H;1H/q+1;/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H14N3O4
Molecular Weight 357.05
AlogP 0.45
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 90.16
Heavy Atoms 25.0

Cross References

Resources Reference
CAS NUMBER 26863-15-0
NORMAN SUSDAT
PubChem 117882
CONTENTS