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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:49:00 UTC

Update Date

2021-09-26 22:56:06 UTC

HMDB ID

HMDB0246804

Secondary Accession Numbers

None

Metabolite Identification

Common Name

5-Hydroxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid

Description

5-Hydroxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid, also known as 5OHFLU CPD or 5-hydroxyflunixin, 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 very few articles have been published on 5-Hydroxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 5-hydroxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 5-Hydroxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid 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

HMDB0246804
     RDKit          3D
5-Hydroxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid
 33 34  0  0  0  0  0  0  0  0999 V2000
    2.0215    0.7376    1.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0662   -0.2143    0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8654   -0.4445   -0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3135    0.2109    0.2632 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6092    0.1141   -0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8390   -0.6916   -1.3639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0051   -0.8684   -1.9694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0950   -0.1632   -1.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3145   -0.3474   -2.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9236    0.6534   -0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6648    0.8135    0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5660    1.6961    1.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6284    2.2957    1.7671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4588    1.9904    2.1042 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9099   -1.3107   -1.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   -1.9556   -1.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2405   -1.6945   -0.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2231   -0.8280    0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4703   -0.5414    0.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3882   -0.8787    2.2137 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    0.8002    0.7343 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4876   -1.2813    0.3269 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    1.7056    1.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.9347    2.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2966    0.3807    2.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1887    0.8505    1.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1168   -1.5229   -2.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1554    0.1067   -1.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7449    1.2020    0.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2508    2.9388    2.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0536   -1.5590   -1.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0899   -2.6289   -2.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1685   -2.1989   -1.2462 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
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
  3 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 18  2  1  0
 11  5  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  7 27  1  0
  9 28  1  0
 10 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
 17 33  1  0
M  END


  Mrv1652309112101492D          

 22 23  0  0  0  0            999 V2000
   -0.7145   -0.4125    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
    0.0000   -1.6500    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   -2.8875    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
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 O   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
    1.4289   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.9520    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.5230    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 12 18  1  0  0  0  0
  3 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246804

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(C=CC=C1NC1=NC=C(O)C=C1C(O)=O)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C14H11F3N2O3/c1-7-10(14(15,16)17)3-2-4-11(7)19-12-9(13(21)22)5-8(20)6-18-12/h2-6,20H,1H3,(H,18,19)(H,21,22)

> <INCHI_KEY>
JSXNJGKWSWRIGA-UHFFFAOYSA-N

> <FORMULA>
C14H11F3N2O3

> <MOLECULAR_WEIGHT>
312.248

> <EXACT_MASS>
312.072176711

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
27.26745947662505

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.97

> <JCHEM_LOGP>
3.8913513465361596

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.802298405405375

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7764355158167273

> <JCHEM_PKA_STRONGEST_BASIC>
4.470559560831288

> <JCHEM_POLAR_SURFACE_AREA>
82.45

> <JCHEM_REFRACTIVITY>
72.95280000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.93e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246804
     RDKit          3D
5-Hydroxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid
 33 34  0  0  0  0  0  0  0  0999 V2000
    2.0215    0.7376    1.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0662   -0.2143    0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8654   -0.4445   -0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3135    0.2109    0.2632 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6092    0.1141   -0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8390   -0.6916   -1.3639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0051   -0.8684   -1.9694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0950   -0.1632   -1.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3145   -0.3474   -2.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9236    0.6534   -0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6648    0.8135    0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5660    1.6961    1.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6284    2.2957    1.7671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4588    1.9904    2.1042 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9099   -1.3107   -1.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   -1.9556   -1.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2405   -1.6945   -0.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2231   -0.8280    0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4703   -0.5414    0.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3882   -0.8787    2.2137 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    0.8002    0.7343 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4876   -1.2813    0.3269 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    1.7056    1.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.9347    2.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2966    0.3807    2.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1887    0.8505    1.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1168   -1.5229   -2.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1554    0.1067   -1.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7449    1.2020    0.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2508    2.9388    2.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0536   -1.5590   -1.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0899   -2.6289   -2.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1685   -2.1989   -1.2462 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
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
  3 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 18  2  1  0
 11  5  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  7 27  1  0
  9 28  1  0
 10 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
 17 33  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -4.001  -2.310   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -5.335  -4.620   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   20  F   UNK     0       2.667  -1.540   0.000  0.00  0.00           F+0
HETATM   21  F   UNK     0       2.104  -3.644   0.000  0.00  0.00           F+0
HETATM   22  F   UNK     0       0.564  -0.976   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   19                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9   15                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   12                                                            
CONECT   19    3   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

COMPND    HMDB0246804
HETATM    1  C1  UNL     1       2.021   0.738   1.659  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.066  -0.214   0.509  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.865  -0.444  -0.163  1.00  0.00           C  
HETATM    4  N1  UNL     1      -0.314   0.211   0.263  1.00  0.00           N  
HETATM    5  C4  UNL     1      -1.609   0.114  -0.284  1.00  0.00           C  
HETATM    6  N2  UNL     1      -1.839  -0.692  -1.364  1.00  0.00           N  
HETATM    7  C5  UNL     1      -3.005  -0.868  -1.969  1.00  0.00           C  
HETATM    8  C6  UNL     1      -4.095  -0.163  -1.451  1.00  0.00           C  
HETATM    9  O1  UNL     1      -5.315  -0.347  -2.083  1.00  0.00           O  
HETATM   10  C7  UNL     1      -3.924   0.653  -0.377  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.665   0.813   0.238  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.566   1.696   1.371  1.00  0.00           C  
HETATM   13  O2  UNL     1      -3.628   2.296   1.767  1.00  0.00           O  
HETATM   14  O3  UNL     1      -1.459   1.990   2.104  1.00  0.00           O  
HETATM   15  C10 UNL     1       0.910  -1.311  -1.212  1.00  0.00           C  
HETATM   16  C11 UNL     1       2.100  -1.956  -1.618  1.00  0.00           C  
HETATM   17  C12 UNL     1       3.240  -1.695  -0.928  1.00  0.00           C  
HETATM   18  C13 UNL     1       3.223  -0.828   0.131  1.00  0.00           C  
HETATM   19  C14 UNL     1       4.470  -0.541   0.892  1.00  0.00           C  
HETATM   20  F1  UNL     1       4.388  -0.879   2.214  1.00  0.00           F  
HETATM   21  F2  UNL     1       4.844   0.800   0.734  1.00  0.00           F  
HETATM   22  F3  UNL     1       5.488  -1.281   0.327  1.00  0.00           F  
HETATM   23  H1  UNL     1       1.649   1.706   1.262  1.00  0.00           H  
HETATM   24  H2  UNL     1       3.000   0.935   2.094  1.00  0.00           H  
HETATM   25  H3  UNL     1       1.297   0.381   2.415  1.00  0.00           H  
HETATM   26  H4  UNL     1      -0.189   0.850   1.100  1.00  0.00           H  
HETATM   27  H5  UNL     1      -3.117  -1.523  -2.822  1.00  0.00           H  
HETATM   28  H6  UNL     1      -6.155   0.107  -1.795  1.00  0.00           H  
HETATM   29  H7  UNL     1      -4.745   1.202   0.035  1.00  0.00           H  
HETATM   30  H8  UNL     1      -1.251   2.939   2.439  1.00  0.00           H  
HETATM   31  H9  UNL     1       0.054  -1.559  -1.794  1.00  0.00           H  
HETATM   32  H10 UNL     1       2.090  -2.629  -2.449  1.00  0.00           H  
HETATM   33  H11 UNL     1       4.169  -2.199  -1.246  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3    3   18
CONECT    3    4   15
CONECT    4    5   26
CONECT    5    6    6   11
CONECT    6    7
CONECT    7    8    8   27
CONECT    8    9   10
CONECT    9   28
CONECT   10   11   11   29
CONECT   11   12
CONECT   12   13   13   14
CONECT   14   30
CONECT   15   16   16   31
CONECT   16   17   32
CONECT   17   18   18   33
CONECT   18   19
CONECT   19   20   21   22
END

HMDB0246804
     RDKit          3D
5-Hydroxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid
 33 34  0  0  0  0  0  0  0  0999 V2000
    2.0215    0.7376    1.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0662   -0.2143    0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8654   -0.4445   -0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3135    0.2109    0.2632 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6092    0.1141   -0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8390   -0.6916   -1.3639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0051   -0.8684   -1.9694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0950   -0.1632   -1.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3145   -0.3474   -2.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9236    0.6534   -0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6648    0.8135    0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5660    1.6961    1.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6284    2.2957    1.7671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4588    1.9904    2.1042 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9099   -1.3107   -1.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   -1.9556   -1.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2405   -1.6945   -0.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2231   -0.8280    0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4703   -0.5414    0.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3882   -0.8787    2.2137 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    0.8002    0.7343 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4876   -1.2813    0.3269 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    1.7056    1.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.9347    2.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2966    0.3807    2.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1887    0.8505    1.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1168   -1.5229   -2.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1554    0.1067   -1.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7449    1.2020    0.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2508    2.9388    2.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0536   -1.5590   -1.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0899   -2.6289   -2.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1685   -2.1989   -1.2462 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
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
  3 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 18  2  1  0
 11  5  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  7 27  1  0
  9 28  1  0
 10 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
 17 33  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-Hydroxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylate	Generator
5OHFLU CPD	HMDB
5-Hydroxyflunixin	MeSH

Chemical Formula

C₁₄H₁₁F₃N₂O₃

Average Molecular Weight

312.248

Monoisotopic Molecular Weight

312.072176711

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC1=C(C=CC=C1NC1=NC=C(O)C=C1C(O)=O)C(F)(F)F

InChI Identifier

InChI=1S/C14H11F3N2O3/c1-7-10(14(15,16)17)3-2-4-11(7)19-12-9(13(21)22)5-8(20)6-18-12/h2-6,20H,1H3,(H,18,19)(H,21,22)

InChI Key

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

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

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	3.97	ALOGPS
logP	3.89	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	2.78	ChemAxon
pKa (Strongest Basic)	4.47	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	82.45 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	72.95 m³·mol⁻¹	ChemAxon
Polarizability	27.27 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]+	167.147	30932474
DeepCCS	[M-H]-	164.789	30932474
DeepCCS	[M-2H]-	198.686	30932474
DeepCCS	[M+Na]+	173.916	30932474
AllCCS	[M+H]+	167.8	32859911
AllCCS	[M+H-H2O]+	164.4	32859911
AllCCS	[M+NH4]+	170.9	32859911
AllCCS	[M+Na]+	171.8	32859911
AllCCS	[M-H]-	165.6	32859911
AllCCS	[M+Na-2H]-	164.9	32859911
AllCCS	[M+HCOO]-	164.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	15.0303 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.86 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2137.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	421.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	148.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	250.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	218.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	808.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	771.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	87.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1260.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	500.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1642.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	393.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	496.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	486.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	235.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	80.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-Hydroxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid	CC1=C(C=CC=C1NC1=NC=C(O)C=C1C(O)=O)C(F)(F)F	3342.1	Standard polar	33892256
5-Hydroxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid	CC1=C(C=CC=C1NC1=NC=C(O)C=C1C(O)=O)C(F)(F)F	2289.4	Standard non polar	33892256
5-Hydroxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid	CC1=C(C=CC=C1NC1=NC=C(O)C=C1C(O)=O)C(F)(F)F	2402.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-Hydroxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid,3TMS,isomer #1	CC1=C(N(C2=NC=C(O[Si](C)(C)C)C=C2C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=CC=C1C(F)(F)F	2279.8	Semi standard non polar	33892256
5-Hydroxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid,3TMS,isomer #1	CC1=C(N(C2=NC=C(O[Si](C)(C)C)C=C2C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=CC=C1C(F)(F)F	2353.0	Standard non polar	33892256
5-Hydroxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid,3TMS,isomer #1	CC1=C(N(C2=NC=C(O[Si](C)(C)C)C=C2C(=O)O[Si](C)(C)C)[Si](C)(C)C)C=CC=C1C(F)(F)F	2392.6	Standard polar	33892256
5-Hydroxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid,3TBDMS,isomer #1	CC1=C(N(C2=NC=C(O[Si](C)(C)C(C)(C)C)C=C2C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC=C1C(F)(F)F	2908.2	Semi standard non polar	33892256
5-Hydroxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid,3TBDMS,isomer #1	CC1=C(N(C2=NC=C(O[Si](C)(C)C(C)(C)C)C=C2C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC=C1C(F)(F)F	2840.7	Standard non polar	33892256
5-Hydroxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid,3TBDMS,isomer #1	CC1=C(N(C2=NC=C(O[Si](C)(C)C(C)(C)C)C=C2C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC=C1C(F)(F)F	2691.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-0291000000-e42fa6e6d5bafff08354	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - 5-Hydroxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid 40V, Positive-QTOF	splash10-001k-0090000000-3f21a40d7f31b1b285d7	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 5-Hydroxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid 20V, Positive-QTOF	splash10-03di-0029000000-1e5d5605e4912fe4065f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 5-Hydroxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid 30V, Positive-QTOF	splash10-0002-0091000000-b1263cc7046f68cd0ecb	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 5-Hydroxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid 50V, Positive-QTOF	splash10-001i-0090000000-35df5ed9822897863f2c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 5-Hydroxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid 40V, Positive-QTOF	splash10-001j-0090000000-3f21a40d7f31b1b285d7	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid 10V, Positive-QTOF	splash10-03dj-0059000000-90d543838ff000ec71c6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid 20V, Positive-QTOF	splash10-0002-0092000000-83e9816e144b3e1f5922	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid 40V, Positive-QTOF	splash10-000j-1950000000-b1df8552aae6a21243a4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid 10V, Negative-QTOF	splash10-03di-0009000000-acd54805e09754d66854	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid 20V, Negative-QTOF	splash10-0002-0290000000-9b94244ffe26beaf5fb7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid 40V, Negative-QTOF	splash10-0002-1970000000-f788afa1b07745fa3fed	2021-10-12	Wishart Lab	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

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

22547057

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12978215

PDB ID

Not Available

ChEBI ID

Not Available

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 5-Hydroxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid (HMDB0246804)

MOL for HMDB0246804 (5-Hydroxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid)

3D MOL for HMDB0246804 (5-Hydroxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid)

3D SDF for HMDB0246804 (5-Hydroxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid)

3D-SDF for HMDB0246804 (5-Hydroxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid)

PDB for HMDB0246804 (5-Hydroxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid)

3D PDB for HMDB0246804 (5-Hydroxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid)

SMILES for HMDB0246804 (5-Hydroxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid)

INCHI for HMDB0246804 (5-Hydroxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid)

Structure for HMDB0246804 (5-Hydroxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid)

3D Structure for HMDB0246804 (5-Hydroxy-2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra