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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:47:01 UTC

Update Date

2021-09-26 22:57:34 UTC

HMDB ID

HMDB0247712

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-((5-(2,3-Dichlorophenyl)-1H-tetrazol-1-yl)methyl)pyridine

Description

3-((5-(2,3-Dichlorophenyl)-1H-tetrazol-1-yl)methyl)pyridine belongs to the class of organic compounds known as phenyltetrazoles and derivatives. Phenyltetrazoles and derivatives are compounds containing a phenyltetrazole skeleton, which consists of a tetrazole bound to a phenyl group. Based on a literature review a small amount of articles have been published on 3-((5-(2,3-Dichlorophenyl)-1H-tetrazol-1-yl)methyl)pyridine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-((5-(2,3-dichlorophenyl)-1h-tetrazol-1-yl)methyl)pyridine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-((5-(2,3-Dichlorophenyl)-1H-tetrazol-1-yl)methyl)pyridine 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

HMDB0247712
     RDKit          3D
3-((5-(2,3-Dichlorophenyl)-1H-tetrazol-1-yl)methyl)pyridine
 29 31  0  0  0  0  0  0  0  0999 V2000
    4.3518    1.2380   -2.2597 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4995    0.7481   -0.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8251    1.2768    0.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1560    0.8907    1.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1619   -0.0343    1.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8126   -0.5856    0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7776   -1.6246    0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8323   -2.7695    0.8676 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2471   -3.4546    0.6486 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9984   -2.8100   -0.1963 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3746   -1.6587   -0.5342 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0065   -0.6724   -1.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9361    0.1821   -0.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2353   -0.2188   -0.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0991    0.5534    0.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6034    1.6984    0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3348    2.0891    0.7816 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4982    1.3275    0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4794   -0.2021   -0.9423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2039   -0.9012   -2.5494 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6264    2.0160    0.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3991    1.2916    2.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6154   -0.3601    2.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6270   -1.1986   -2.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3114    0.0036   -1.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6240   -1.1228   -0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1355    0.3040    0.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2497    2.3297    1.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4600    1.6645   -0.0596 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  6 19  2  0
 19 20  1  0
 19  2  1  0
 11  7  1  0
 18 13  1  0
  3 21  1  0
  4 22  1  0
  5 23  1  0
 12 24  1  0
 12 25  1  0
 14 26  1  0
 15 27  1  0
 16 28  1  0
 18 29  1  0
M  END


  Mrv1652309112102472D          

 20 22  0  0  0  0            999 V2000
    1.3222    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.1759    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -0.4741    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -1.7840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242   -2.5687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492   -2.5687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041   -1.7840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4888   -1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1019   -2.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8865   -1.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4996   -2.3782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3281   -3.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5434   -3.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9303   -2.8881    0.0000 C   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
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  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
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247712

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC1=CC=CC(C2=NN=NN2CC2=CN=CC=C2)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C13H9Cl2N5/c14-11-5-1-4-10(12(11)15)13-17-18-19-20(13)8-9-3-2-6-16-7-9/h1-7H,8H2

> <INCHI_KEY>
MMPAULQSJLVKHP-UHFFFAOYSA-N

> <FORMULA>
C13H9Cl2N5

> <MOLECULAR_WEIGHT>
306.15

> <EXACT_MASS>
305.0235007

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
27.399543229167577

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{[5-(2,3-dichlorophenyl)-1H-1,2,3,4-tetrazol-1-yl]methyl}pyridine

> <ALOGPS_LOGP>
2.32

> <JCHEM_LOGP>
3.0923719976666666

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.12502459252678

> <JCHEM_POLAR_SURFACE_AREA>
56.49

> <JCHEM_REFRACTIVITY>
100.70149999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[5-(2,3-dichlorophenyl)-1,2,3,4-tetrazol-1-yl]methyl}pyridine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247712
     RDKit          3D
3-((5-(2,3-Dichlorophenyl)-1H-tetrazol-1-yl)methyl)pyridine
 29 31  0  0  0  0  0  0  0  0999 V2000
    4.3518    1.2380   -2.2597 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4995    0.7481   -0.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8251    1.2768    0.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1560    0.8907    1.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1619   -0.0343    1.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8126   -0.5856    0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7776   -1.6246    0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8323   -2.7695    0.8676 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2471   -3.4546    0.6486 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9984   -2.8100   -0.1963 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3746   -1.6587   -0.5342 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0065   -0.6724   -1.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9361    0.1821   -0.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2353   -0.2188   -0.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0991    0.5534    0.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6034    1.6984    0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3348    2.0891    0.7816 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4982    1.3275    0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4794   -0.2021   -0.9423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2039   -0.9012   -2.5494 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6264    2.0160    0.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3991    1.2916    2.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6154   -0.3601    2.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6270   -1.1986   -2.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3114    0.0036   -1.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6240   -1.1228   -0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1355    0.3040    0.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2497    2.3297    1.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4600    1.6645   -0.0596 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  6 19  2  0
 19 20  1  0
 19  2  1  0
 11  7  1  0
 18 13  1  0
  3 21  1  0
  4 22  1  0
  5 23  1  0
 12 24  1  0
 12 25  1  0
 14 26  1  0
 15 27  1  0
 16 28  1  0
 18 29  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       2.468   1.425   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.468  -0.115   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.802  -0.885   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.136  -0.115   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.136   1.425   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.802   2.195   0.000  0.00  0.00           C+0
HETATM    7 Cl   UNK     0       6.469   2.195   0.000  0.00  0.00          Cl+0
HETATM    8 Cl   UNK     0       6.469  -0.885   0.000  0.00  0.00          Cl+0
HETATM    9  C   UNK     0       3.802  -2.425   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       2.556  -3.330   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       3.032  -4.795   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       4.572  -4.795   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       5.048  -3.330   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       6.512  -2.854   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.657  -3.885   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.121  -3.409   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      10.266  -4.439   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       9.946  -5.946   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.481  -6.422   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.337  -5.391   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5                                                            
CONECT    8    4                                                            
CONECT    9    3   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    9   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   44    0
END

COMPND    HMDB0247712
HETATM    1 CL1  UNL     1       4.352   1.238  -2.260  1.00  0.00          CL  
HETATM    2  C1  UNL     1       3.499   0.748  -0.792  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.825   1.277   0.433  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.156   0.891   1.575  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.162  -0.034   1.423  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.813  -0.586   0.180  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.778  -1.625   0.126  1.00  0.00           C  
HETATM    8  N1  UNL     1       0.832  -2.769   0.868  1.00  0.00           N  
HETATM    9  N2  UNL     1      -0.247  -3.455   0.649  1.00  0.00           N  
HETATM   10  N3  UNL     1      -0.998  -2.810  -0.196  1.00  0.00           N  
HETATM   11  N4  UNL     1      -0.375  -1.659  -0.534  1.00  0.00           N  
HETATM   12  C7  UNL     1      -1.007  -0.672  -1.393  1.00  0.00           C  
HETATM   13  C8  UNL     1      -1.936   0.182  -0.562  1.00  0.00           C  
HETATM   14  C9  UNL     1      -3.235  -0.219  -0.425  1.00  0.00           C  
HETATM   15  C10 UNL     1      -4.099   0.553   0.332  1.00  0.00           C  
HETATM   16  C11 UNL     1      -3.603   1.698   0.916  1.00  0.00           C  
HETATM   17  N5  UNL     1      -2.335   2.089   0.782  1.00  0.00           N  
HETATM   18  C12 UNL     1      -1.498   1.327   0.039  1.00  0.00           C  
HETATM   19  C13 UNL     1       2.479  -0.202  -0.942  1.00  0.00           C  
HETATM   20 CL2  UNL     1       2.204  -0.901  -2.549  1.00  0.00          CL  
HETATM   21  H1  UNL     1       4.626   2.016   0.514  1.00  0.00           H  
HETATM   22  H2  UNL     1       3.399   1.292   2.531  1.00  0.00           H  
HETATM   23  H3  UNL     1       1.615  -0.360   2.300  1.00  0.00           H  
HETATM   24  H4  UNL     1      -1.627  -1.199  -2.167  1.00  0.00           H  
HETATM   25  H5  UNL     1      -0.311   0.004  -1.901  1.00  0.00           H  
HETATM   26  H6  UNL     1      -3.624  -1.123  -0.887  1.00  0.00           H  
HETATM   27  H7  UNL     1      -5.135   0.304   0.487  1.00  0.00           H  
HETATM   28  H8  UNL     1      -4.250   2.330   1.517  1.00  0.00           H  
HETATM   29  H9  UNL     1      -0.460   1.665  -0.060  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    3   19
CONECT    3    4   21
CONECT    4    5    5   22
CONECT    5    6   23
CONECT    6    7   19   19
CONECT    7    8    8   11
CONECT    8    9
CONECT    9   10   10
CONECT   10   11
CONECT   11   12
CONECT   12   13   24   25
CONECT   13   14   14   18
CONECT   14   15   26
CONECT   15   16   16   27
CONECT   16   17   28
CONECT   17   18   18
CONECT   18   29
CONECT   19   20
END

HMDB0247712
     RDKit          3D
3-((5-(2,3-Dichlorophenyl)-1H-tetrazol-1-yl)methyl)pyridine
 29 31  0  0  0  0  0  0  0  0999 V2000
    4.3518    1.2380   -2.2597 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4995    0.7481   -0.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8251    1.2768    0.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1560    0.8907    1.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1619   -0.0343    1.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8126   -0.5856    0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7776   -1.6246    0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8323   -2.7695    0.8676 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2471   -3.4546    0.6486 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9984   -2.8100   -0.1963 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3746   -1.6587   -0.5342 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0065   -0.6724   -1.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9361    0.1821   -0.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2353   -0.2188   -0.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0991    0.5534    0.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6034    1.6984    0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3348    2.0891    0.7816 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4982    1.3275    0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4794   -0.2021   -0.9423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2039   -0.9012   -2.5494 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6264    2.0160    0.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3991    1.2916    2.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6154   -0.3601    2.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6270   -1.1986   -2.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3114    0.0036   -1.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6240   -1.1228   -0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1355    0.3040    0.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2497    2.3297    1.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4600    1.6645   -0.0596 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  6 19  2  0
 19 20  1  0
 19  2  1  0
 11  7  1  0
 18 13  1  0
  3 21  1  0
  4 22  1  0
  5 23  1  0
 12 24  1  0
 12 25  1  0
 14 26  1  0
 15 27  1  0
 16 28  1  0
 18 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-(5-(2,3-Dichlorophenyl)-1H-tetrazol-1-yl)methylpyridine	HMDB

Chemical Formula

C₁₃H₉Cl₂N₅

Average Molecular Weight

306.15

Monoisotopic Molecular Weight

305.0235007

IUPAC Name

3-{[5-(2,3-dichlorophenyl)-1H-1,2,3,4-tetrazol-1-yl]methyl}pyridine

Traditional Name

3-{[5-(2,3-dichlorophenyl)-1,2,3,4-tetrazol-1-yl]methyl}pyridine

CAS Registry Number

Not Available

SMILES

ClC1=CC=CC(C2=NN=NN2CC2=CN=CC=C2)=C1Cl

InChI Identifier

InChI=1S/C13H9Cl2N5/c14-11-5-1-4-10(12(11)15)13-17-18-19-20(13)8-9-3-2-6-16-7-9/h1-7H,8H2

InChI Key

MMPAULQSJLVKHP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenyltetrazoles and derivatives. Phenyltetrazoles and derivatives are compounds containing a phenyltetrazole skeleton, which consists of a tetrazole bound to a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Tetrazoles

Direct Parent

Phenyltetrazoles and derivatives

Alternative Parents

Substituents

Phenyltetrazole
1,2-dichlorobenzene
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Pyridine
Benzenoid
Heteroaromatic compound
Azacycle
Organohalogen compound
Hydrocarbon derivative
Organochloride
Organonitrogen compound
Organic nitrogen 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	2.32	ALOGPS
logP	3.09	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Basic)	5.13	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	56.49 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	100.7 m³·mol⁻¹	ChemAxon
Polarizability	27.4 Å³	ChemAxon
Number of Rings	3	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]+	159.772	30932474
DeepCCS	[M-H]-	157.415	30932474
DeepCCS	[M-2H]-	190.342	30932474
DeepCCS	[M+Na]+	165.866	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	11.4902 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.08 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1365.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	297.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	133.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	187.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	65.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	377.1 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	372.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	102.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	848.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	179.3 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	1322.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	260.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	268.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	424.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	176.0 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	101.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-((5-(2,3-Dichlorophenyl)-1H-tetrazol-1-yl)methyl)pyridine	ClC1=CC=CC(C2=NN=NN2CC2=CN=CC=C2)=C1Cl	3605.2	Standard polar	33892256
3-((5-(2,3-Dichlorophenyl)-1H-tetrazol-1-yl)methyl)pyridine	ClC1=CC=CC(C2=NN=NN2CC2=CN=CC=C2)=C1Cl	2528.3	Standard non polar	33892256
3-((5-(2,3-Dichlorophenyl)-1H-tetrazol-1-yl)methyl)pyridine	ClC1=CC=CC(C2=NN=NN2CC2=CN=CC=C2)=C1Cl	2619.8	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 - 3-((5-(2,3-Dichlorophenyl)-1H-tetrazol-1-yl)methyl)pyridine GC-MS (Non-derivatized) - 70eV, Positive	splash10-006x-9830000000-dcb1265d38fe3601c898	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-((5-(2,3-Dichlorophenyl)-1H-tetrazol-1-yl)methyl)pyridine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - 3-((5-(2,3-Dichlorophenyl)-1H-tetrazol-1-yl)methyl)pyridine 10V, Positive-QTOF	splash10-0a4i-0009000000-dd6c5f2947d9a66603ad	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-((5-(2,3-Dichlorophenyl)-1H-tetrazol-1-yl)methyl)pyridine 20V, Positive-QTOF	splash10-0a4i-0019000000-45a28b2f4a72e099b1ab	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-((5-(2,3-Dichlorophenyl)-1H-tetrazol-1-yl)methyl)pyridine 40V, Positive-QTOF	splash10-00r6-9820000000-2017b2908a7d4cc88d14	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-((5-(2,3-Dichlorophenyl)-1H-tetrazol-1-yl)methyl)pyridine 10V, Negative-QTOF	splash10-0udi-0009000000-f23473ee08a778949c0d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-((5-(2,3-Dichlorophenyl)-1H-tetrazol-1-yl)methyl)pyridine 20V, Negative-QTOF	splash10-0udi-0009000000-f23473ee08a778949c0d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-((5-(2,3-Dichlorophenyl)-1H-tetrazol-1-yl)methyl)pyridine 40V, Negative-QTOF	splash10-0690-6900000000-8631484e70a6a183c657	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

9848650

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11673921

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 3-((5-(2,3-Dichlorophenyl)-1H-tetrazol-1-yl)methyl)pyridine (HMDB0247712)

MOL for HMDB0247712 (3-((5-(2,3-Dichlorophenyl)-1H-tetrazol-1-yl)methyl)pyridine)

3D MOL for HMDB0247712 (3-((5-(2,3-Dichlorophenyl)-1H-tetrazol-1-yl)methyl)pyridine)

3D SDF for HMDB0247712 (3-((5-(2,3-Dichlorophenyl)-1H-tetrazol-1-yl)methyl)pyridine)

3D-SDF for HMDB0247712 (3-((5-(2,3-Dichlorophenyl)-1H-tetrazol-1-yl)methyl)pyridine)

PDB for HMDB0247712 (3-((5-(2,3-Dichlorophenyl)-1H-tetrazol-1-yl)methyl)pyridine)

3D PDB for HMDB0247712 (3-((5-(2,3-Dichlorophenyl)-1H-tetrazol-1-yl)methyl)pyridine)

SMILES for HMDB0247712 (3-((5-(2,3-Dichlorophenyl)-1H-tetrazol-1-yl)methyl)pyridine)

INCHI for HMDB0247712 (3-((5-(2,3-Dichlorophenyl)-1H-tetrazol-1-yl)methyl)pyridine)

Structure for HMDB0247712 (3-((5-(2,3-Dichlorophenyl)-1H-tetrazol-1-yl)methyl)pyridine)

3D Structure for HMDB0247712 (3-((5-(2,3-Dichlorophenyl)-1H-tetrazol-1-yl)methyl)pyridine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra