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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:13:21 UTC

Update Date

2021-09-26 23:04:51 UTC

HMDB ID

HMDB0252340

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Flunixin

Description

Flunixin, also known as SCH 14714, 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. Based on a literature review a significant number of articles have been published on Flunixin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Flunixin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Flunixin is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0252340
     RDKit          3D
Flunixin
 32 33  0  0  0  0  0  0  0  0999 V2000
    1.8456    1.9200    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9540    0.4310    0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7986   -0.3433    0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4503    0.2817    0.1188 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7204   -0.3211    0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8739   -1.6534    0.1566 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0295   -2.2856    0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2237   -1.5954    0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1470   -0.2385    0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8983    0.4205    0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9264    1.8595    0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9571    2.6248    0.0725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1726    2.5249    0.0723 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9567   -1.7009    0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2277   -2.3071    0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3383   -1.4978    0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2098   -0.1203    0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4356    0.7245    0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4476    1.5495    1.2115 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5292   -0.1071    0.2358 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5976    1.4016   -1.0812 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7992    2.4160   -0.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1632    2.2389   -0.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4559    2.2335    1.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4315    1.3301    0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1130   -3.3895    0.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1827   -2.1245    0.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0700    0.3653    0.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3344    3.1316    0.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1377   -2.3972    0.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3091   -3.3893    0.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3249   -1.9823    0.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  3 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 17  2  1  0
 10  5  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
  7 26  1  0
  8 27  1  0
  9 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
M  END

  Mrv1572001271616322D          

 21 22  0  0  0  0            999 V2000
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    4.5375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    4.5375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  1  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 10  8  2  0  0  0  0
 11  6  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  2  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
 17 14  1  0  0  0  0
 18  7  2  0  0  0  0
 18 12  1  0  0  0  0
 19 11  1  0  0  0  0
 19 12  1  0  0  0  0
 20 13  2  0  0  0  0
 21 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252340

> <DATABASE_NAME>
hmdb

> <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

> <FORMULA>
C14H11F3N2O2

> <MOLECULAR_WEIGHT>
296.249

> <EXACT_MASS>
296.077262091

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
26.207708074234958

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.17

> <JCHEM_LOGP>
3.6873743844175717

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.256628996568345

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.880816736073963

> <JCHEM_PKA_STRONGEST_BASIC>
5.380578268074199

> <JCHEM_POLAR_SURFACE_AREA>
62.22

> <JCHEM_REFRACTIVITY>
70.97189999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
flunixin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252340
     RDKit          3D
Flunixin
 32 33  0  0  0  0  0  0  0  0999 V2000
    1.8456    1.9200    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9540    0.4310    0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7986   -0.3433    0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4503    0.2817    0.1188 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7204   -0.3211    0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8739   -1.6534    0.1566 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0295   -2.2856    0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2237   -1.5954    0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1470   -0.2385    0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8983    0.4205    0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9264    1.8595    0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9571    2.6248    0.0725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1726    2.5249    0.0723 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9567   -1.7009    0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2277   -2.3071    0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3383   -1.4978    0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2098   -0.1203    0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4356    0.7245    0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4476    1.5495    1.2115 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5292   -0.1071    0.2358 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5976    1.4016   -1.0812 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7992    2.4160   -0.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1632    2.2389   -0.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4559    2.2335    1.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4315    1.3301    0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1130   -3.3895    0.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1827   -2.1245    0.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0700    0.3653    0.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3344    3.1316    0.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1377   -2.3972    0.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3091   -3.3893    0.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3249   -1.9823    0.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  3 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 17  2  1  0
 10  5  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
  7 26  1  0
  8 27  1  0
  9 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
M  END

HEADER    PROTEIN                                 27-JAN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-JAN-16         0                                  
HETATM    1  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   15  F   UNK     0       4.001  10.010   0.000  0.00  0.00           F+0
HETATM   16  F   UNK     0       5.541   8.470   0.000  0.00  0.00           F+0
HETATM   17  F   UNK     0       2.461   8.470   0.000  0.00  0.00           F+0
HETATM   18  N   UNK     0      -0.000   6.160   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM   20  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -0.000   1.540   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    5    6                                                       
CONECT    3    4    7                                                       
CONECT    4    3    9                                                       
CONECT    5    2   10                                                       
CONECT    6    2   11                                                       
CONECT    7    3   18                                                       
CONECT    8    1   10   11                                                  
CONECT    9    4   12   13                                                  
CONECT   10    5    8   14                                                  
CONECT   11    6    8   19                                                  
CONECT   12    9   18   19                                                  
CONECT   13    9   20   21                                                  
CONECT   14   10   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14                                                            
CONECT   18    7   12                                                       
CONECT   19   11   12                                                       
CONECT   20   13                                                            
CONECT   21   13                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END

COMPND    HMDB0252340
HETATM    1  C1  UNL     1       1.846   1.920   0.058  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.954   0.431   0.108  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.799  -0.343   0.133  1.00  0.00           C  
HETATM    4  N1  UNL     1      -0.450   0.282   0.119  1.00  0.00           N  
HETATM    5  C4  UNL     1      -1.720  -0.321   0.130  1.00  0.00           C  
HETATM    6  N2  UNL     1      -1.874  -1.653   0.157  1.00  0.00           N  
HETATM    7  C5  UNL     1      -3.029  -2.286   0.168  1.00  0.00           C  
HETATM    8  C6  UNL     1      -4.224  -1.595   0.153  1.00  0.00           C  
HETATM    9  C7  UNL     1      -4.147  -0.238   0.127  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.898   0.421   0.115  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.926   1.860   0.087  1.00  0.00           C  
HETATM   12  O1  UNL     1      -1.957   2.625   0.073  1.00  0.00           O  
HETATM   13  O2  UNL     1      -4.173   2.525   0.072  1.00  0.00           O  
HETATM   14  C10 UNL     1       0.957  -1.701   0.174  1.00  0.00           C  
HETATM   15  C11 UNL     1       2.228  -2.307   0.191  1.00  0.00           C  
HETATM   16  C12 UNL     1       3.338  -1.498   0.166  1.00  0.00           C  
HETATM   17  C13 UNL     1       3.210  -0.120   0.124  1.00  0.00           C  
HETATM   18  C14 UNL     1       4.436   0.724   0.101  1.00  0.00           C  
HETATM   19  F1  UNL     1       4.448   1.550   1.212  1.00  0.00           F  
HETATM   20  F2  UNL     1       5.529  -0.107   0.236  1.00  0.00           F  
HETATM   21  F3  UNL     1       4.598   1.402  -1.081  1.00  0.00           F  
HETATM   22  H1  UNL     1       2.799   2.416  -0.097  1.00  0.00           H  
HETATM   23  H2  UNL     1       1.163   2.239  -0.765  1.00  0.00           H  
HETATM   24  H3  UNL     1       1.456   2.234   1.055  1.00  0.00           H  
HETATM   25  H4  UNL     1      -0.431   1.330   0.098  1.00  0.00           H  
HETATM   26  H5  UNL     1      -3.113  -3.389   0.190  1.00  0.00           H  
HETATM   27  H6  UNL     1      -5.183  -2.125   0.163  1.00  0.00           H  
HETATM   28  H7  UNL     1      -5.070   0.365   0.114  1.00  0.00           H  
HETATM   29  H8  UNL     1      -4.334   3.132   0.870  1.00  0.00           H  
HETATM   30  H9  UNL     1       0.138  -2.397   0.197  1.00  0.00           H  
HETATM   31  H10 UNL     1       2.309  -3.389   0.224  1.00  0.00           H  
HETATM   32  H11 UNL     1       4.325  -1.982   0.180  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3    3   17
CONECT    3    4   14
CONECT    4    5   25
CONECT    5    6    6   10
CONECT    6    7
CONECT    7    8    8   26
CONECT    8    9   27
CONECT    9   10   10   28
CONECT   10   11
CONECT   11   12   12   13
CONECT   13   29
CONECT   14   15   15   30
CONECT   15   16   31
CONECT   16   17   17   32
CONECT   17   18
CONECT   18   19   20   21
END

HMDB0252340
     RDKit          3D
Flunixin
 32 33  0  0  0  0  0  0  0  0999 V2000
    1.8456    1.9200    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9540    0.4310    0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7986   -0.3433    0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4503    0.2817    0.1188 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7204   -0.3211    0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8739   -1.6534    0.1566 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0295   -2.2856    0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2237   -1.5954    0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1470   -0.2385    0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8983    0.4205    0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9264    1.8595    0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9571    2.6248    0.0725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1726    2.5249    0.0723 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9567   -1.7009    0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2277   -2.3071    0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3383   -1.4978    0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2098   -0.1203    0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4356    0.7245    0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4476    1.5495    1.2115 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5292   -0.1071    0.2358 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5976    1.4016   -1.0812 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7992    2.4160   -0.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1632    2.2389   -0.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4559    2.2335    1.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4315    1.3301    0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1130   -3.3895    0.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1827   -2.1245    0.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0700    0.3653    0.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3344    3.1316    0.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1377   -2.3972    0.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3091   -3.3893    0.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3249   -1.9823    0.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  3 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 17  2  1  0
 10  5  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
  7 26  1  0
  8 27  1  0
  9 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
M  END

View in JSmol View Stereo Labels

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 Weight

296.249

Monoisotopic Molecular Weight

296.077262091

IUPAC Name

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

Traditional Name

flunixin

CAS Registry Number

Not Available

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 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0252340)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
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	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	162.535	30932474
DeepCCS	[M-H]-	160.177	30932474
DeepCCS	[M-2H]-	193.942	30932474
DeepCCS	[M+Na]+	169.13	30932474
AllCCS	[M+H]+	164.4	32859911
AllCCS	[M+H-H2O]+	160.9	32859911
AllCCS	[M+NH4]+	167.6	32859911
AllCCS	[M+Na]+	168.6	32859911
AllCCS	[M-H]-	162.3	32859911
AllCCS	[M+Na-2H]-	161.5	32859911
AllCCS	[M+HCOO]-	160.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Flunixin	CC1=C(C=CC=C1NC1=C(C=CC=N1)C(O)=O)C(F)(F)F	2868.3	Standard polar	33892256
Flunixin	CC1=C(C=CC=C1NC1=C(C=CC=N1)C(O)=O)C(F)(F)F	2100.5	Standard non polar	33892256
Flunixin	CC1=C(C=CC=C1NC1=C(C=CC=N1)C(O)=O)C(F)(F)F	2103.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Flunixin,2TMS,isomer #1	CC1=C(N(C2=NC=CC=C2C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=CC=C1C(F)(F)F	2008.8	Semi standard non polar	33892256
Flunixin,2TMS,isomer #1	CC1=C(N(C2=NC=CC=C2C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=CC=C1C(F)(F)F	2129.0	Standard non polar	33892256
Flunixin,2TMS,isomer #1	CC1=C(N(C2=NC=CC=C2C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=CC=C1C(F)(F)F	2254.0	Standard polar	33892256
Flunixin,2TBDMS,isomer #1	CC1=C(N(C2=NC=CC=C2C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC=C1C(F)(F)F	2406.9	Semi standard non polar	33892256
Flunixin,2TBDMS,isomer #1	CC1=C(N(C2=NC=CC=C2C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC=C1C(F)(F)F	2458.7	Standard non polar	33892256
Flunixin,2TBDMS,isomer #1	CC1=C(N(C2=NC=CC=C2C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC=C1C(F)(F)F	2474.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Flunixin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fba-0390000000-96332f98a7384999ffe3	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flunixin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flunixin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flunixin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flunixin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flunixin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flunixin LC-ESI-QFT , negative-QTOF	splash10-0002-0090000000-70f9b31983f5288b8fea	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flunixin LC-ESI-QFT , negative-QTOF	splash10-0udi-0090000000-92c4d99935c961396ae7	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flunixin LC-ESI-QFT , negative-QTOF	splash10-0udi-0090000000-080bf40f3dcf0daaa83d	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flunixin LC-ESI-QFT , negative-QTOF	splash10-0lyo-0390000000-f93dbab44765f08c0dab	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flunixin LC-ESI-QFT , negative-QTOF	splash10-052f-0980000000-25f1566c97820e3a4a2e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flunixin LC-ESI-QFT , negative-QTOF	splash10-052f-0940000000-9954d8a5607714ddf5b8	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flunixin LC-ESI-QFT , negative-QTOF	splash10-000i-1900000000-ccf143a90e816a424dc8	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flunixin LC-ESI-QFT , negative-QTOF	splash10-01p9-4900000000-964033ab162c6602211d	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flunixin LC-ESI-QFT , negative-QTOF	splash10-03dr-9600000000-c91aeffcb76d5deb5560	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flunixin 15V, Negative-QTOF	splash10-0002-0090000000-b40e53c0a9dceeebe4cf	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flunixin 30V, Negative-QTOF	splash10-0udi-0090000000-9b6948f4e163e2ea79a3	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flunixin 90V, Negative-QTOF	splash10-052f-0940000000-31999614bc8b378bb72f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flunixin 75V, Negative-QTOF	splash10-052f-0890000000-f8abe98395fe25fce78e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flunixin 60V, Negative-QTOF	splash10-0lyo-0290000000-9531603f6c78c887cd79	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flunixin 45V, Negative-QTOF	splash10-0udi-0090000000-bcfb0e87787f53be915d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flunixin LC-ESI-QTOF , positive-QTOF	splash10-0002-0090000000-6c7e03b24bf5feb5651e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flunixin LC-ESI-QTOF , positive-QTOF	splash10-0002-0090000000-ae48aa44e601b23f0084	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flunixin LC-ESI-QTOF , positive-QTOF	splash10-004i-0090000000-7c0fde19ae2a2a9c41e3	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flunixin LC-ESI-QTOF , positive-QTOF	splash10-03fr-0090000000-17b52355cf235bfb3cc6	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flunixin LC-ESI-QTOF , positive-QTOF	splash10-03di-0290000000-af8ac4c2148d16e2d6f1	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flunixin LC-ESI-QFT , positive-QTOF	splash10-0002-0090000000-1a92e6dc858763eada2d	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flunixin LC-ESI-QFT , positive-QTOF	splash10-0002-0090000000-db80fa85855c5a1b0ea6	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flunixin LC-ESI-QFT , positive-QTOF	splash10-004i-0090000000-6f29eea19f1a0079312e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flunixin LC-ESI-QFT , positive-QTOF	splash10-01t9-0090000000-e441a6cc43bcb96a91e6	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Flunixin LC-ESI-QFT , positive-QTOF	splash10-03di-0290000000-54c443792e065716310d	2017-09-14	HMDB team, MONA	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB11518

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

34911

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Flunixin

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

76138

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Flunixin (HMDB0252340)

MOL for HMDB0252340 (Flunixin)

3D MOL for HMDB0252340 (Flunixin)

3D SDF for HMDB0252340 (Flunixin)

3D-SDF for HMDB0252340 (Flunixin)

PDB for HMDB0252340 (Flunixin)

3D PDB for HMDB0252340 (Flunixin)

SMILES for HMDB0252340 (Flunixin)

INCHI for HMDB0252340 (Flunixin)

Structure for HMDB0252340 (Flunixin)

3D Structure for HMDB0252340 (Flunixin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra