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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:09:55 UTC

Update Date

2021-09-26 22:53:15 UTC

HMDB ID

HMDB0245056

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-Chloro-6-(2-methoxyphenyl)nicotinic acid

Description

2-Chloro-6-(2-methoxyphenyl)nicotinic acid, also known as 2-methylthiazolidine-4-carboxylic acid or 2-chloro-6-(2-methoxyphenyl)pyridine-3-carboxylate, belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond. Based on a literature review very few articles have been published on 2-Chloro-6-(2-methoxyphenyl)nicotinic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-chloro-6-(2-methoxyphenyl)nicotinic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Chloro-6-(2-methoxyphenyl)nicotinic 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

HMDB0245056
     RDKit          3D
2-Chloro-6-(2-methoxyphenyl)nicotinic acid
 28 29  0  0  0  0  0  0  0  0999 V2000
   -2.3769    2.7717   -0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5562    1.6678   -0.1828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9210    0.3765    0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2849    0.1314    0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6696   -1.1705    0.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7876   -2.2125    0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4435   -1.9356    0.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0191   -0.6439    0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4231   -0.4612    0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0397    0.6920    0.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4043    0.8789    0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1715   -0.1407   -0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200   -0.0545   -0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2573    0.7814    0.4412 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2590   -0.9266   -1.0865 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012   -1.2854   -0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5364   -2.5407   -1.2923 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1921   -1.4362   -0.5003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3940    2.5232   -0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5599    3.3968    0.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8257    3.4095   -1.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0547    0.8791    0.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7287   -1.4372    0.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1131   -3.2191    0.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7182   -2.7622    0.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4355    1.5112    0.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    1.8028    0.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7253   -0.5964   -1.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  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
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  1  0
 16 17  1  0
 16 18  2  0
  8  3  1  0
 18  9  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  4 22  1  0
  5 23  1  0
  6 24  1  0
  7 25  1  0
 10 26  1  0
 11 27  1  0
 15 28  1  0
M  END


  Mrv1652309112100102D          

 18 19  0  0  0  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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   -1.6500    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
    0.7145   -2.8875    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
    0.0000   -1.6500    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
   -1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  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
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245056

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=CC=C1C1=NC(Cl)=C(C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H10ClNO3/c1-18-11-5-3-2-4-8(11)10-7-6-9(13(16)17)12(14)15-10/h2-7H,1H3,(H,16,17)

> <INCHI_KEY>
GSADYPSKQPUONA-UHFFFAOYSA-N

> <FORMULA>
C13H10ClNO3

> <MOLECULAR_WEIGHT>
263.68

> <EXACT_MASS>
263.0349209

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
25.516872044434606

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chloro-6-(2-methoxyphenyl)pyridine-3-carboxylic acid

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
3.1127825723333333

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.622459924212911

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5556765170326465

> <JCHEM_POLAR_SURFACE_AREA>
59.42

> <JCHEM_REFRACTIVITY>
68.25080000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-chloro-6-(2-methoxyphenyl)pyridine-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0245056
     RDKit          3D
2-Chloro-6-(2-methoxyphenyl)nicotinic acid
 28 29  0  0  0  0  0  0  0  0999 V2000
   -2.3769    2.7717   -0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5562    1.6678   -0.1828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9210    0.3765    0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2849    0.1314    0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6696   -1.1705    0.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7876   -2.2125    0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4435   -1.9356    0.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0191   -0.6439    0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4231   -0.4612    0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0397    0.6920    0.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4043    0.8789    0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1715   -0.1407   -0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200   -0.0545   -0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2573    0.7814    0.4412 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2590   -0.9266   -1.0865 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012   -1.2854   -0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5364   -2.5407   -1.2923 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1921   -1.4362   -0.5003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3940    2.5232   -0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5599    3.3968    0.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8257    3.4095   -1.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0547    0.8791    0.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7287   -1.4372    0.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1131   -3.2191    0.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7182   -2.7622    0.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4355    1.5112    0.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    1.8028    0.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7253   -0.5964   -1.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  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
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  1  0
 16 17  1  0
 16 18  2  0
  8  3  1  0
 18  9  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  4 22  1  0
  5 23  1  0
  6 24  1  0
  7 25  1  0
 10 26  1  0
 11 27  1  0
 15 28  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       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   18 Cl   UNK     0      -5.335  -3.080   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   18                                                  
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15   12   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   11                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

COMPND    HMDB0245056
HETATM    1  C1  UNL     1      -2.377   2.772  -0.365  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.556   1.668  -0.183  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.921   0.377   0.076  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.285   0.131   0.196  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.670  -1.170   0.438  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.788  -2.212   0.563  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.443  -1.936   0.445  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.019  -0.644   0.202  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.423  -0.461   0.034  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.040   0.692   0.506  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.404   0.879   0.451  1.00  0.00           C  
HETATM   12  C11 UNL     1       3.172  -0.141  -0.106  1.00  0.00           C  
HETATM   13  C12 UNL     1       4.620  -0.054  -0.218  1.00  0.00           C  
HETATM   14  O2  UNL     1       5.257   0.781   0.441  1.00  0.00           O  
HETATM   15  O3  UNL     1       5.259  -0.927  -1.087  1.00  0.00           O  
HETATM   16  C13 UNL     1       2.501  -1.285  -0.569  1.00  0.00           C  
HETATM   17 CL1  UNL     1       3.536  -2.541  -1.292  1.00  0.00          CL  
HETATM   18  N1  UNL     1       1.192  -1.436  -0.500  1.00  0.00           N  
HETATM   19  H1  UNL     1      -3.394   2.523  -0.801  1.00  0.00           H  
HETATM   20  H2  UNL     1      -2.560   3.397   0.523  1.00  0.00           H  
HETATM   21  H3  UNL     1      -1.826   3.410  -1.135  1.00  0.00           H  
HETATM   22  H4  UNL     1      -4.055   0.879   0.104  1.00  0.00           H  
HETATM   23  H5  UNL     1      -4.729  -1.437   0.552  1.00  0.00           H  
HETATM   24  H6  UNL     1      -3.113  -3.219   0.762  1.00  0.00           H  
HETATM   25  H7  UNL     1      -0.718  -2.762   0.564  1.00  0.00           H  
HETATM   26  H8  UNL     1       0.435   1.511   0.955  1.00  0.00           H  
HETATM   27  H9  UNL     1       2.888   1.803   0.842  1.00  0.00           H  
HETATM   28  H10 UNL     1       5.725  -0.596  -1.914  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   22
CONECT    5    6    6   23
CONECT    6    7   24
CONECT    7    8    8   25
CONECT    8    9
CONECT    9   10   10   18
CONECT   10   11   26
CONECT   11   12   12   27
CONECT   12   13   16
CONECT   13   14   14   15
CONECT   15   28
CONECT   16   17   18   18
END

HMDB0245056
     RDKit          3D
2-Chloro-6-(2-methoxyphenyl)nicotinic acid
 28 29  0  0  0  0  0  0  0  0999 V2000
   -2.3769    2.7717   -0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5562    1.6678   -0.1828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9210    0.3765    0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2849    0.1314    0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6696   -1.1705    0.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7876   -2.2125    0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4435   -1.9356    0.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0191   -0.6439    0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4231   -0.4612    0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0397    0.6920    0.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4043    0.8789    0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1715   -0.1407   -0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200   -0.0545   -0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2573    0.7814    0.4412 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2590   -0.9266   -1.0865 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012   -1.2854   -0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5364   -2.5407   -1.2923 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1921   -1.4362   -0.5003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3940    2.5232   -0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5599    3.3968    0.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8257    3.4095   -1.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0547    0.8791    0.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7287   -1.4372    0.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1131   -3.2191    0.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7182   -2.7622    0.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4355    1.5112    0.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    1.8028    0.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7253   -0.5964   -1.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  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
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  1  0
 16 17  1  0
 16 18  2  0
  8  3  1  0
 18  9  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  4 22  1  0
  5 23  1  0
  6 24  1  0
  7 25  1  0
 10 26  1  0
 11 27  1  0
 15 28  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Chloro-6-(2-methoxyphenyl)nicotinate	Generator
2-Chloro-6-(2-methoxyphenyl)pyridine-3-carboxylate	HMDB
2-Methylthiazolidine-4-carboxylic acid	HMDB
L-2-Methylthiazolidine-4-carboxylic acid	HMDB
MTCA CPD	HMDB

Chemical Formula

C₁₃H₁₀ClNO₃

Average Molecular Weight

263.68

Monoisotopic Molecular Weight

263.0349209

IUPAC Name

2-chloro-6-(2-methoxyphenyl)pyridine-3-carboxylic acid

Traditional Name

2-chloro-6-(2-methoxyphenyl)pyridine-3-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1=CC=CC=C1C1=NC(Cl)=C(C=C1)C(O)=O

InChI Identifier

InChI=1S/C13H10ClNO3/c1-18-11-5-3-2-4-8(11)10-7-6-9(13(16)17)12(14)15-10/h2-7H,1H3,(H,16,17)

InChI Key

GSADYPSKQPUONA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Phenylpyridines

Direct Parent

Phenylpyridines

Alternative Parents

Substituents

2-phenylpyridine
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Alkyl aryl ether
2-halopyridine
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Vinylogous halide
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Azacycle
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
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	2.92	ALOGPS
logP	3.11	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	3.62	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	59.42 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	68.25 m³·mol⁻¹	ChemAxon
Polarizability	25.52 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]+	155.806	30932474
DeepCCS	[M-H]-	153.448	30932474
DeepCCS	[M-2H]-	186.396	30932474
DeepCCS	[M+Na]+	161.899	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	14.9789 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.25 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2171.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	465.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	177.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	273.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	307.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	595.4 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	705.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	214.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1281.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	461.2 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	1336.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	410.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	472.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	505.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	465.0 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	112.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Chloro-6-(2-methoxyphenyl)nicotinic acid	COC1=CC=CC=C1C1=NC(Cl)=C(C=C1)C(O)=O	3287.8	Standard polar	33892256
2-Chloro-6-(2-methoxyphenyl)nicotinic acid	COC1=CC=CC=C1C1=NC(Cl)=C(C=C1)C(O)=O	2212.6	Standard non polar	33892256
2-Chloro-6-(2-methoxyphenyl)nicotinic acid	COC1=CC=CC=C1C1=NC(Cl)=C(C=C1)C(O)=O	2289.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Chloro-6-(2-methoxyphenyl)nicotinic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-02u0-0290000000-4265ddfccc38e72355d1	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Chloro-6-(2-methoxyphenyl)nicotinic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Chloro-6-(2-methoxyphenyl)nicotinic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Chloro-6-(2-methoxyphenyl)nicotinic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Chloro-6-(2-methoxyphenyl)nicotinic acid 10V, Positive-QTOF	splash10-03di-0090000000-5c4b53426f3272a27284	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Chloro-6-(2-methoxyphenyl)nicotinic acid 20V, Positive-QTOF	splash10-0002-0090000000-a2b39b6b44f97ee73e4a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Chloro-6-(2-methoxyphenyl)nicotinic acid 40V, Positive-QTOF	splash10-05o0-0950000000-372e7640389dca71eb24	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Chloro-6-(2-methoxyphenyl)nicotinic acid 10V, Negative-QTOF	splash10-03di-0090000000-7c8edde6a43bdc1c5ab3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Chloro-6-(2-methoxyphenyl)nicotinic acid 20V, Negative-QTOF	splash10-02t9-1390000000-aadf8ee5585763e2f97b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Chloro-6-(2-methoxyphenyl)nicotinic acid 40V, Negative-QTOF	splash10-001i-9500000000-ee514f3b2634838e2b52	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

723573

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

828504

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 2-Chloro-6-(2-methoxyphenyl)nicotinic acid (HMDB0245056)

MOL for HMDB0245056 (2-Chloro-6-(2-methoxyphenyl)nicotinic acid)

3D MOL for HMDB0245056 (2-Chloro-6-(2-methoxyphenyl)nicotinic acid)

3D SDF for HMDB0245056 (2-Chloro-6-(2-methoxyphenyl)nicotinic acid)

3D-SDF for HMDB0245056 (2-Chloro-6-(2-methoxyphenyl)nicotinic acid)

PDB for HMDB0245056 (2-Chloro-6-(2-methoxyphenyl)nicotinic acid)

3D PDB for HMDB0245056 (2-Chloro-6-(2-methoxyphenyl)nicotinic acid)

SMILES for HMDB0245056 (2-Chloro-6-(2-methoxyphenyl)nicotinic acid)

INCHI for HMDB0245056 (2-Chloro-6-(2-methoxyphenyl)nicotinic acid)

Structure for HMDB0245056 (2-Chloro-6-(2-methoxyphenyl)nicotinic acid)

3D Structure for HMDB0245056 (2-Chloro-6-(2-methoxyphenyl)nicotinic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra