ContaminantDB: Niflumic acid

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-22 03:44:15 UTC

Update Date

2016-11-09 01:15:28 UTC

Accession Number

CHEM016807

Identification

Common Name

Niflumic acid

Class

Small Molecule

Description

Niflumic acid is an analgesic and anti-inflammatory agent used in the treatment of rheumatoid arthritis.

Contaminant Sources

HMDB Contaminants - Urine
Suspected Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
NFA	Kegg
Niflugel	Kegg
Niflumate	Generator
2-(3-(Trifluoromethyl)-phenyl)aminonicotinic acid	HMDB
2-(3-(Trifluoromethyl)anilino)nicotinic acid	HMDB
2-(3-Trifluoromethyl-phenylamino)-nicotinic acid	HMDB
2-(alpha,alpha,alpha-Trifluoro-m-toluidino)nicotinic acid	HMDB
2-[(3-Trifluoromethyl)phenyl]amino-3-pyridine-carboxylic acid	HMDB
2-[3-(Trifluoromethyl)anilino]nicotinic acid	HMDB
Lopac-N-0630	HMDB
NFL	HMDB
Nifluminic acid	HMDB
UPSA brand 1 OF niflumic acid	HMDB
UPSA brand 2 OF niflumic acid	HMDB
UPSA conseil brand OF niflumic acid	HMDB
Upsamedica brand OF niflumic acid	HMDB
Niflactol	HMDB
Nifluril	HMDB
Acid, niflumic	HMDB
Donalgin	HMDB
Flunir	HMDB

Chemical Formula

C₁₃H₉F₃N₂O₂

Average Molecular Mass

282.218 g/mol

Monoisotopic Mass

282.062 g/mol

CAS Registry Number

4394-00-7

IUPAC Name

2-{[3-(trifluoromethyl)phenyl]amino}pyridine-3-carboxylic acid

Traditional Name

niflumic acid

SMILES

OC(=O)C1=C(NC2=CC=CC(=C2)C(F)(F)F)N=CC=C1

InChI Identifier

InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20)

InChI Key

JZFPYUNJRRFVQU-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
Pyridine
Imidolactam
Vinylogous amide
Heteroaromatic compound
Amino acid or derivatives
Amino acid
Azacycle
Organoheterocyclic compound
Secondary amine
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Alkyl halide
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Organic nitrogen compound
Alkyl fluoride
Amine
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

pyridines (CHEBI:34888 )
aromatic carboxylic acid (CHEBI:34888 )

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	0.088 g/L	ALOGPS
logP	4.33	ALOGPS
logP	3.12	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	1.88	ChemAxon
pKa (Strongest Basic)	5.51	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	62.22 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	65.93 m³·mol⁻¹	ChemAxon
Polarizability	24.21 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-03ei-0290000000-e3d9c9b7c6e9419c9379	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00dr-9175000000-795d65b7bc6672068c20	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-qTof , Positive	splash10-0229-3920000000-b822873abe0cc77b6500	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , negative	splash10-001r-0090000000-d212523eaa8e47f9054f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , negative	splash10-000i-0090000000-7f1bc979a7f8c7077a95	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , negative	splash10-000i-0090000000-dd0310ff257f2921383c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , negative	splash10-000i-0490000000-b0e41ea5dbccc5a0b0f6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , negative	splash10-004r-1980000000-1096f092d7eef8500782	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , negative	splash10-004i-2930000000-038c8f35115d57e400ee	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , negative	splash10-004l-4900000000-c2e52373f3300219b388	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , negative	splash10-0g6u-9700000000-a47c140f0903976ebc7f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , negative	splash10-00dj-9200000000-4a59d785457835ab936e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-014i-0090000000-1d2a69ae63d48722b5c1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-014i-0190000000-30b3c58f88b7803349dd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-014j-0960000000-b837ec0e3f19a1b86316	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-001i-0090000000-065361d6324d9eb6997f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-00lr-0090000000-339e0764e241daa8de0a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-014i-0090000000-72bb52f92fc53b179b00	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-014i-0190000000-7e1966497ac2f37804a2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-00kb-0690000000-30e96da9f66c54d2cea7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-00kb-1930000000-0b215b890ef639ace9db	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0090000000-ac2f32b701b127bc2f07	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0090000000-46b3c275b275a65c8293	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03xr-2390000000-5afdb8b679ba74675515	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0019-0090000000-781bc798e56c97b8e8c0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0190000000-3a2c9fe221b83926f0c6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00ku-6590000000-3aab6fc333f1b5bcd1d6	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

DB04552

HMDB ID

HMDB0015573

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

Wikipedia Link

Chemspider ID

ChEBI ID

PubChem Compound ID

Kegg Compound ID

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Criddle DN, de Moura RS, Greenwood IA, Large WA: Inhibitory action of niflumic acid on noradrenaline- and 5-hydroxytryptamine-induced pressor responses in the isolated mesenteric vascular bed of the rat. Br J Pharmacol. 1997 Mar;120(5):813-8.

Niflumic acid (CHEM016807)

Structure for CHEM016807: Niflumic acid