ContaminantDB: Morniflumate

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (5)XML

Record Information

Version

1.0

Creation Date

2016-05-22 07:25:50 UTC

Update Date

2026-08-20 02:49:02 UTC

Accession Number

CHEM020792

Identification

Common Name

Morniflumate

Class

Small Molecule

Description

Morniflumate is a non-steroidal anti-inflammatory drug with antipyretic properties. It is the morpholinoethyl ester of niflumic acid [L1496]. In one study, post morniflumate ingestion, physical examination and clinical symptoms of those with bronchitis showed improvement [A7889].

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
Morniflumic acid	Generator
beta-Morpholinoethyl niflumate	MeSH
Niflumic acid beta-morpholinoethyl ester	MeSH
UP-164morniflumate	ChEMBL
UP-164morniflumic acid	Generator
Morniflumate	MeSH

Chemical Formula

C₁₉H₂₀F₃N₃O₃

Average Molecular Mass

395.382 g/mol

Monoisotopic Mass

395.146 g/mol

CAS Registry Number

65847-85-0

IUPAC Name

2-(morpholin-4-yl)ethyl 2-{[3-(trifluoromethyl)phenyl]amino}pyridine-3-carboxylate

Traditional Name

morniflumate

SMILES

FC(F)(F)C1=CC(NC2=C(C=CC=N2)C(=O)OCCN2CCOCC2)=CC=C1

InChI Identifier

InChI=1S/C19H20F3N3O3/c20-19(21,22)14-3-1-4-15(13-14)24-17-16(5-2-6-23-17)18(26)28-12-9-25-7-10-27-11-8-25/h1-6,13H,7-12H2,(H,23,24)

InChI Key

LDXSPUSKBDTEKA-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Trifluoromethylbenzenes

Direct Parent

Trifluoromethylbenzenes

Alternative Parents

Substituents

Trifluoromethylbenzene
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Aniline or substituted anilines
Aminopyridine
Morpholine
Oxazinane
Pyridine
Imidolactam
Heteroaromatic compound
Vinylogous amide
Amino acid or derivatives
Carboxylic acid ester
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid derivative
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Oxacycle
Azacycle
Organoheterocyclic compound
Secondary amine
Organohalogen compound
Organic oxide
Organic nitrogen compound
Amine
Alkyl halide
Organofluoride
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Alkyl fluoride
Organopnictogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.086 g/L	ALOGPS
logP	3.34	ALOGPS
logP	4.77	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	14.21	ChemAxon
pKa (Strongest Basic)	5.86	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.69 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	97.79 m³·mol⁻¹	ChemAxon
Polarizability	38.37 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0wmi-9756000000-7d527764ff14ebf2e940	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01ot-0649000000-462189d97c329167e08f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03y0-0892000000-48de82b0713c11e65b5e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03y0-9580000000-eb6b8e498642989b2b49	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0398000000-a6988669b9e58eb4d5f7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0392000000-ecb262e9e37433872c49	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-7490000000-77b9dbc7e840e2e4bd5c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0009000000-f065d638fe559c1f5546	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000t-0169000000-134b9ab67aa139d83f7c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-074r-9674000000-8f8914521d1ab968610d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0029000000-2fc20f7ce42a5685c4fd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000l-0396000000-54289d0f7ce591c63285	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01p9-1690000000-43ee24f6a08f73029fbf	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

DB09285

HMDB ID

HMDB0254887

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Morniflumate

Chemspider ID

65089

ChEBI ID

Not Available

PubChem Compound ID

72106

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Morniflumate (CHEM020792)

Structure for CHEM020792: Morniflumate