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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:21:25 UTC

Update Date

2021-09-26 23:01:47 UTC

HMDB ID

HMDB0250352

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Clonixin

Description

Clonixin, also known as cba 93626 or clonixic acid, belongs to the class of organic compounds known as pyridinecarboxylic acids. Pyridinecarboxylic acids are compounds containing a pyridine ring bearing a carboxylic acid group. Based on a literature review a significant number of articles have been published on Clonixin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Clonixin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Clonixin 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

HMDB0250352
     RDKit          3D
Clonixin
 29 30  0  0  0  0  0  0  0  0999 V2000
   -2.2906   -2.0243   -0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4122   -0.5682   -0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6919   -0.0726    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0950   -1.0990   -0.1700 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8961    1.2590    0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8019    2.0798    0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5203    1.5584    0.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2760    0.2347    0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0155   -0.3649   -0.0638 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2474    0.2297    0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3465    1.5288    0.3211 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4628    2.2280    0.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6799    1.5703    0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6477    0.2257    0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4262   -0.4630   -0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5089   -1.8665   -0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5484   -2.6123   -0.5483 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7788   -2.4539   -0.5340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6105   -2.4947    0.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2767   -2.5273   -0.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8523   -2.1592   -1.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8905    1.6494    0.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9374    3.1459    0.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7283    2.2555    0.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0346   -1.3848   -0.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4052    3.2896    0.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6001    2.1214    0.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6018   -0.2774   -0.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0760   -3.0079    0.2825 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
  8  2  1  0
 15 10  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  5 22  1  0
  6 23  1  0
  7 24  1  0
  9 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 18 29  1  0
M  END


  Mrv1572010211513142D          

 18 19  0  0  0  0            999 V2000
   -1.0728    1.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7873    1.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7873    0.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0728   -0.0049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583    0.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583    1.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3584   -1.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3560   -0.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3560   -0.0049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3584   -2.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3559   -2.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0704   -2.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705   -1.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3559    1.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3561    2.4814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605    1.2382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7848   -0.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7873   -2.4814    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  7 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
  8 13  2  0  0  0  0
  6 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250352

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(NC2=C(C=CC=N2)C(O)=O)C=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C13H11ClN2O2/c1-8-10(14)5-2-6-11(8)16-12-9(13(17)18)4-3-7-15-12/h2-7H,1H3,(H,15,16)(H,17,18)

> <INCHI_KEY>
CLOMYZFHNHFSIQ-UHFFFAOYSA-N

> <FORMULA>
C13H11ClN2O2

> <MOLECULAR_WEIGHT>
262.69

> <EXACT_MASS>
262.0509053

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
25.980410005620175

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(3-chloro-2-methylphenyl)amino]pyridine-3-carboxylic acid

> <ALOGPS_LOGP>
3.59

> <JCHEM_LOGP>
3.4189093857781563

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.218216124054933

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8789143620274813

> <JCHEM_PKA_STRONGEST_BASIC>
5.366707974812871

> <JCHEM_POLAR_SURFACE_AREA>
62.22

> <JCHEM_REFRACTIVITY>
69.803

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
deltar

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250352
     RDKit          3D
Clonixin
 29 30  0  0  0  0  0  0  0  0999 V2000
   -2.2906   -2.0243   -0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4122   -0.5682   -0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6919   -0.0726    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0950   -1.0990   -0.1700 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8961    1.2590    0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8019    2.0798    0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5203    1.5584    0.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2760    0.2347    0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0155   -0.3649   -0.0638 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2474    0.2297    0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3465    1.5288    0.3211 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4628    2.2280    0.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6799    1.5703    0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6477    0.2257    0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4262   -0.4630   -0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5089   -1.8665   -0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5484   -2.6123   -0.5483 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7788   -2.4539   -0.5340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6105   -2.4947    0.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2767   -2.5273   -0.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8523   -2.1592   -1.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8905    1.6494    0.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9374    3.1459    0.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7283    2.2555    0.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0346   -1.3848   -0.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4052    3.2896    0.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6001    2.1214    0.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6018   -0.2774   -0.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0760   -3.0079    0.2825 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
  8  2  1  0
 15 10  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  5 22  1  0
  6 23  1  0
  7 24  1  0
  9 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 18 29  1  0
M  END

HEADER    PROTEIN                                 21-OCT-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-OCT-15         0                                  
HETATM    1  C   UNK     0      -2.003   3.071   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.336   2.301   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.336   0.761   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -2.003  -0.009   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -0.669   0.761   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.669   2.301   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.669  -2.319   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.665  -1.549   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       0.665  -0.009   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -0.669  -3.859   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.664  -4.629   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.998  -3.859   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.998  -2.319   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.664   3.070   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.665   4.632   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       1.980   2.311   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.332  -1.550   0.000  0.00  0.00           C+0
HETATM   18 Cl   UNK     0       3.336  -4.632   0.000  0.00  0.00          Cl+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    1   14                                                  
CONECT    7    8   10                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8    5                                                       
CONECT   10    7   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   18                                                  
CONECT   13   12    8   17                                                  
CONECT   14    6   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   13                                                            
CONECT   18   12                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

COMPND    HMDB0250352
HETATM    1  C1  UNL     1      -2.291  -2.024  -0.386  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.412  -0.568  -0.084  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.692  -0.073   0.030  1.00  0.00           C  
HETATM    4 CL1  UNL     1      -5.095  -1.099  -0.170  1.00  0.00          CL  
HETATM    5  C4  UNL     1      -3.896   1.259   0.307  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.802   2.080   0.467  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.520   1.558   0.348  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.276   0.235   0.072  1.00  0.00           C  
HETATM    9  N1  UNL     1      -0.016  -0.365  -0.064  1.00  0.00           N  
HETATM   10  C8  UNL     1       1.247   0.230   0.050  1.00  0.00           C  
HETATM   11  N2  UNL     1       1.346   1.529   0.321  1.00  0.00           N  
HETATM   12  C9  UNL     1       2.463   2.228   0.458  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.680   1.570   0.310  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.648   0.226   0.029  1.00  0.00           C  
HETATM   15  C12 UNL     1       2.426  -0.463  -0.105  1.00  0.00           C  
HETATM   16  C13 UNL     1       2.509  -1.867  -0.400  1.00  0.00           C  
HETATM   17  O1  UNL     1       1.548  -2.612  -0.548  1.00  0.00           O  
HETATM   18  O2  UNL     1       3.779  -2.454  -0.534  1.00  0.00           O  
HETATM   19  H1  UNL     1      -1.610  -2.495   0.382  1.00  0.00           H  
HETATM   20  H2  UNL     1      -3.277  -2.527  -0.386  1.00  0.00           H  
HETATM   21  H3  UNL     1      -1.852  -2.159  -1.413  1.00  0.00           H  
HETATM   22  H4  UNL     1      -4.891   1.649   0.397  1.00  0.00           H  
HETATM   23  H5  UNL     1      -2.937   3.146   0.689  1.00  0.00           H  
HETATM   24  H6  UNL     1      -0.728   2.256   0.485  1.00  0.00           H  
HETATM   25  H7  UNL     1      -0.035  -1.385  -0.277  1.00  0.00           H  
HETATM   26  H8  UNL     1       2.405   3.290   0.681  1.00  0.00           H  
HETATM   27  H9  UNL     1       4.600   2.121   0.418  1.00  0.00           H  
HETATM   28  H10 UNL     1       4.602  -0.277  -0.085  1.00  0.00           H  
HETATM   29  H11 UNL     1       4.076  -3.008   0.282  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3    3    8
CONECT    3    4    5
CONECT    5    6    6   22
CONECT    6    7   23
CONECT    7    8    8   24
CONECT    8    9
CONECT    9   10   25
CONECT   10   11   11   15
CONECT   11   12
CONECT   12   13   13   26
CONECT   13   14   27
CONECT   14   15   15   28
CONECT   15   16
CONECT   16   17   17   18
CONECT   18   29
END

HMDB0250352
     RDKit          3D
Clonixin
 29 30  0  0  0  0  0  0  0  0999 V2000
   -2.2906   -2.0243   -0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4122   -0.5682   -0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6919   -0.0726    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0950   -1.0990   -0.1700 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8961    1.2590    0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8019    2.0798    0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5203    1.5584    0.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2760    0.2347    0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0155   -0.3649   -0.0638 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2474    0.2297    0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3465    1.5288    0.3211 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4628    2.2280    0.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6799    1.5703    0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6477    0.2257    0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4262   -0.4630   -0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5089   -1.8665   -0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5484   -2.6123   -0.5483 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7788   -2.4539   -0.5340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6105   -2.4947    0.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2767   -2.5273   -0.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8523   -2.1592   -1.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8905    1.6494    0.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9374    3.1459    0.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7283    2.2555    0.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0346   -1.3848   -0.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4052    3.2896    0.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6001    2.1214    0.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6018   -0.2774   -0.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0760   -3.0079    0.2825 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
  8  2  1  0
 15 10  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  5 22  1  0
  6 23  1  0
  7 24  1  0
  9 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 18 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(2'-Methyl-3'-chloro)anilinonicotinic acid	ChEBI
2-(3-Chloro-2-methylanilino)nicotinic acid	ChEBI
2-(3-Chloro-O-toluidino)nicotinic acid	ChEBI
CBA 93626	ChEBI
Clonixic acid	ChEBI
Clonixine	ChEBI
Clonixino	ChEBI
Clonixinum	ChEBI
SCH 10304	ChEBI
2-(2'-Methyl-3'-chloro)anilinonicotinate	Generator
2-(3-Chloro-2-methylanilino)nicotinate	Generator
2-(3-Chloro-O-toluidino)nicotinate	Generator
Clonixate	Generator

Chemical Formula

C₁₃H₁₁ClN₂O₂

Average Molecular Weight

262.69

Monoisotopic Molecular Weight

262.0509053

IUPAC Name

2-[(3-chloro-2-methylphenyl)amino]pyridine-3-carboxylic acid

Traditional Name

deltar

CAS Registry Number

Not Available

SMILES

CC1=C(NC2=C(C=CC=N2)C(O)=O)C=CC=C1Cl

InChI Identifier

InChI=1S/C13H11ClN2O2/c1-8-10(14)5-2-6-11(8)16-12-9(13(17)18)4-3-7-15-12/h2-7H,1H3,(H,15,16)(H,17,18)

InChI Key

CLOMYZFHNHFSIQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyridinecarboxylic acids. Pyridinecarboxylic acids are compounds containing a pyridine ring bearing a carboxylic acid group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Pyridinecarboxylic acids and derivatives

Direct Parent

Pyridinecarboxylic acids

Alternative Parents

Substituents

Pyridine carboxylic acid
Aniline or substituted anilines
Aminopyridine
Chlorobenzene
Toluene
Halobenzene
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Imidolactam
Benzenoid
Heteroaromatic compound
Vinylogous amide
Amino acid or derivatives
Amino acid
Carboxylic acid derivative
Carboxylic acid
Azacycle
Secondary amine
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic nitrogen compound
Amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organohalogen compound
Organochloride
Organonitrogen compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

organochlorine compound (CHEBI:76200 )
aminopyridine (CHEBI:76200 )
pyridinemonocarboxylic acid (CHEBI:76200 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	3.59	ALOGPS
logP	3.42	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	1.88	ChemAxon
pKa (Strongest Basic)	5.37	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	3	ChemAxon
Refractivity	69.8 m³·mol⁻¹	ChemAxon
Polarizability	25.98 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]+	155.526	30932474
DeepCCS	[M-H]-	153.168	30932474
DeepCCS	[M-2H]-	186.137	30932474
DeepCCS	[M+Na]+	161.619	30932474
AllCCS	[M+H]+	156.3	32859911
AllCCS	[M+H-H2O]+	152.5	32859911
AllCCS	[M+NH4]+	159.8	32859911
AllCCS	[M+Na]+	160.8	32859911
AllCCS	[M-H]-	155.4	32859911
AllCCS	[M+Na-2H]-	155.0	32859911
AllCCS	[M+HCOO]-	154.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Clonixin	CC1=C(NC2=C(C=CC=N2)C(O)=O)C=CC=C1Cl	3707.1	Standard polar	33892256
Clonixin	CC1=C(NC2=C(C=CC=N2)C(O)=O)C=CC=C1Cl	2251.8	Standard non polar	33892256
Clonixin	CC1=C(NC2=C(C=CC=N2)C(O)=O)C=CC=C1Cl	2297.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Clonixin,2TMS,isomer #1	CC1=C(Cl)C=CC=C1N(C1=NC=CC=C1C(=O)O[Si](C)(C)C)[Si](C)(C)C	2194.7	Semi standard non polar	33892256
Clonixin,2TMS,isomer #1	CC1=C(Cl)C=CC=C1N(C1=NC=CC=C1C(=O)O[Si](C)(C)C)[Si](C)(C)C	2220.1	Standard non polar	33892256
Clonixin,2TMS,isomer #1	CC1=C(Cl)C=CC=C1N(C1=NC=CC=C1C(=O)O[Si](C)(C)C)[Si](C)(C)C	2736.9	Standard polar	33892256
Clonixin,2TBDMS,isomer #1	CC1=C(Cl)C=CC=C1N(C1=NC=CC=C1C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2620.5	Semi standard non polar	33892256
Clonixin,2TBDMS,isomer #1	CC1=C(Cl)C=CC=C1N(C1=NC=CC=C1C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2584.3	Standard non polar	33892256
Clonixin,2TBDMS,isomer #1	CC1=C(Cl)C=CC=C1N(C1=NC=CC=C1C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2939.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Clonixin GC-MS (Non-derivatized) - 70eV, Positive	splash10-02t9-0390000000-36fca0744570267c5d2a	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clonixin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clonixin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clonixin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clonixin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clonixin GC-MS (TBDMS_1_2) - 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 - Clonixin , positive-QTOF	splash10-03ea-2590000000-f577010fed0b7319669b	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clonixin 10V, Positive-QTOF	splash10-03di-0090000000-b3fb3e0778bdf57fed3a	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clonixin 20V, Positive-QTOF	splash10-014i-0290000000-ebe6ed415c855cc17d5a	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clonixin 40V, Positive-QTOF	splash10-004i-4910000000-b750bf6853c9980b64de	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clonixin 10V, Negative-QTOF	splash10-02t9-0090000000-c4c93e8f391bac4907e5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clonixin 20V, Negative-QTOF	splash10-014i-0390000000-4080b919673145745d71	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clonixin 40V, Negative-QTOF	splash10-0006-9420000000-668539257c43e13ef01d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clonixin 10V, Positive-QTOF	splash10-03dj-0090000000-3e86847e022a3911861e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clonixin 20V, Positive-QTOF	splash10-0002-0090000000-96673666428adc8c755a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clonixin 40V, Positive-QTOF	splash10-053r-0940000000-23e47dcceb42f29411f2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clonixin 10V, Negative-QTOF	splash10-03xr-0090000000-e1bfc6613182af862725	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clonixin 20V, Negative-QTOF	splash10-014i-1090000000-59300bf94710674cdef0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clonixin 40V, Negative-QTOF	splash10-001i-9010000000-fae7908a655447242f15	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

DB09218

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

26711

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Clonixin

METLIN ID

Not Available

PubChem Compound

28718

PDB ID

Not Available

ChEBI ID

76200

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 Clonixin (HMDB0250352)

MOL for HMDB0250352 (Clonixin)

3D MOL for HMDB0250352 (Clonixin)

3D SDF for HMDB0250352 (Clonixin)

3D-SDF for HMDB0250352 (Clonixin)

PDB for HMDB0250352 (Clonixin)

3D PDB for HMDB0250352 (Clonixin)

SMILES for HMDB0250352 (Clonixin)

INCHI for HMDB0250352 (Clonixin)

Structure for HMDB0250352 (Clonixin)

3D Structure for HMDB0250352 (Clonixin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra