| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 05:14:00 UTC |
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| Update Date | 2016-11-09 01:15:48 UTC |
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| Accession Number | CHEM018417 |
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| Identification |
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| Common Name | Flunixin meglumine |
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| Class | Small Molecule |
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| Description | Not Available |
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| Contaminant Sources | - ToxCast & Tox21 Chemicals
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| (2R,3S,4R,5S)-6-(Methylamino)hexane-1,2,3,4,5-pentol; 2-{[2-methyl-3-(trifluoromethyl)phenyl]amino}pyridine-3-carboxylate | Generator |
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| Chemical Formula | C21H28F3N3O7 |
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| Average Molecular Mass | 491.464 g/mol |
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| Monoisotopic Mass | 491.188 g/mol |
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| CAS Registry Number | 42461-84-7 |
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| IUPAC Name | (2R,3S,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol; 2-{[2-methyl-3-(trifluoromethyl)phenyl]amino}pyridine-3-carboxylic acid |
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| Traditional Name | (2R,3S,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol; flunixin |
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| SMILES | [H][C@@](O)(CO)[C@]([H])(O)[C@]([H])(O)[C@@]([H])(O)CNC.CC1=C(C=CC=C1NC1=C(C=CC=N1)C(O)=O)C(F)(F)F |
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| InChI Identifier | InChI=1S/C14H11F3N2O2.C7H17NO5/c1-8-10(14(15,16)17)5-2-6-11(8)19-12-9(13(20)21)4-3-7-18-12;1-8-2-4(10)6(12)7(13)5(11)3-9/h2-7H,1H3,(H,18,19)(H,20,21);4-13H,2-3H2,1H3/t;4-,5+,6+,7-/m.0/s1 |
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| InChI Key | MGCCHNLNRBULBU-QGLAHWQJSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity. |
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| Kingdom | Organic compounds |
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| Super Class | Organic oxygen compounds |
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| Class | Organooxygen compounds |
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| Sub Class | Carbohydrates and carbohydrate conjugates |
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| Direct Parent | Hexoses |
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| Alternative Parents | |
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| Substituents | - Hexose monosaccharide
- 1,3-aminoalcohol
- 1,2-aminoalcohol
- Secondary alcohol
- Secondary aliphatic amine
- Secondary amine
- Polyol
- Monocarboxylic acid or derivatives
- Organic nitrogen compound
- Organonitrogen compound
- Primary alcohol
- Hydrocarbon derivative
- Amine
- Alcohol
- Organopnictogen compound
- Aromatic heteromonocyclic compound
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| Molecular Framework | Not Available |
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| External Descriptors | Not Available |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-0000900000-1b51a1110d34092cf4f2 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-0000900000-1b51a1110d34092cf4f2 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-0000900000-1b51a1110d34092cf4f2 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0000900000-3ec0fe1d90d554df38e4 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-0000900000-3ec0fe1d90d554df38e4 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-0000900000-3ec0fe1d90d554df38e4 | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | Not Available |
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| FooDB ID | Not Available |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Not Available |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 60196270 |
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| Kegg Compound ID | Not Available |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | Not Available |
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