ContaminantDB: Flunixin

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

Record Information

Version

1.0

Creation Date

2016-05-25 03:14:51 UTC

Update Date

2016-11-09 01:17:18 UTC

Accession Number

CHEM021210

Identification

Common Name

Flunixin

Class

Small Molecule

Description

A pyridinemonocarboxylic acid that is nicotinic acid substituted at position 2 by a 2-methyl-3-(trifluoromethyl)phenylamino group. A relatively potent non-narcotic, nonsteroidal analgesic with anti-inflammatory, anti-endotoxic and anti-pyretic properties; used in veterinary medicine (usually as the meglumine salt) for treatment of horses, cattle and pigs.

Contaminant Sources

STOFF IDENT Compounds
Suspected Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-((2-Methyl-3-(trifluoromethyl)phenyl)amino)-3-pyridinecarboxylic acid	ChEBI
2-(alpha(3),alpha(3),alpha(3)-Trifluoro-2,3-xylidino)nicotinic acid	ChEBI
Flunixine	ChEBI
Flunixino	ChEBI
Flunixinum	ChEBI
SCH 14714	ChEBI
2-((2-Methyl-3-(trifluoromethyl)phenyl)amino)-3-pyridinecarboxylate	Generator
2-(a(3),a(3),a(3)-Trifluoro-2,3-xylidino)nicotinate	Generator
2-(a(3),a(3),a(3)-Trifluoro-2,3-xylidino)nicotinic acid	Generator
2-(alpha(3),alpha(3),alpha(3)-Trifluoro-2,3-xylidino)nicotinate	Generator
2-(Α(3),α(3),α(3)-trifluoro-2,3-xylidino)nicotinate	Generator
2-(Α(3),α(3),α(3)-trifluoro-2,3-xylidino)nicotinic acid	Generator
2-[2-Methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylate	Generator
Flunixin	MeSH

Chemical Formula

C₁₄H₁₁F₃N₂O₂

Average Molecular Mass

296.249 g/mol

Monoisotopic Mass

296.077 g/mol

CAS Registry Number

Not Available

IUPAC Name

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

Traditional Name

flunixin

SMILES

CC1=C(C=CC=C1NC1=C(C=CC=N1)C(O)=O)C(F)(F)F

InChI Identifier

InChI=1S/C14H11F3N2O2/c1-8-10(14(15,16)17)5-2-6-11(8)19-12-9(13(20)21)4-3-7-18-12/h2-7H,1H3,(H,18,19)(H,20,21)

InChI Key

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

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

organofluorine compound (CHEBI:76138 )
aminopyridine (CHEBI:76138 )
pyridinemonocarboxylic acid (CHEBI:76138 )

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	0.04 g/L	ALOGPS
logP	4.17	ALOGPS
logP	3.69	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	1.88	ChemAxon
pKa (Strongest Basic)	5.38	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	70.97 m³·mol⁻¹	ChemAxon
Polarizability	26.21 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	splash10-0fba-0390000000-96332f98a7384999ffe3	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , negative	splash10-0002-0090000000-70f9b31983f5288b8fea	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , negative	splash10-0udi-0090000000-92c4d99935c961396ae7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , negative	splash10-0udi-0090000000-080bf40f3dcf0daaa83d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , negative	splash10-0lyo-0390000000-f93dbab44765f08c0dab	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , negative	splash10-052f-0980000000-25f1566c97820e3a4a2e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , negative	splash10-052f-0940000000-9954d8a5607714ddf5b8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , negative	splash10-000i-1900000000-ccf143a90e816a424dc8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , negative	splash10-01p9-4900000000-964033ab162c6602211d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , negative	splash10-03dr-9600000000-c91aeffcb76d5deb5560	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0002-0090000000-6c7e03b24bf5feb5651e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0002-0090000000-ae48aa44e601b23f0084	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-004i-0090000000-7c0fde19ae2a2a9c41e3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-03fr-0090000000-17b52355cf235bfb3cc6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-03di-0290000000-af8ac4c2148d16e2d6f1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-0002-0090000000-1a92e6dc858763eada2d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-0002-0090000000-db80fa85855c5a1b0ea6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-004i-0090000000-6f29eea19f1a0079312e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-01t9-0090000000-e441a6cc43bcb96a91e6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-03di-0290000000-54c443792e065716310d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0090000000-608d05ff41a41de4621b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0190000000-0ee50189c05ec7e27354	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-053r-2960000000-4199995ba6190a626b4e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udj-0090000000-3d4e4046a06a7ad78c95	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0290000000-6964f49fdd608f3b562c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9340000000-11a93d2275c7021c549c	Spectrum