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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:14:34 UTC

Update Date

2021-09-26 22:55:06 UTC

HMDB ID

HMDB0246207

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2,4,6-Tris(2-pyridyl)-s-triazine

Description

2,4,6-Tris(2-pyridyl)-s-triazine belongs to the class of organic compounds known as 1,3,5-triazines. 1,3,5-triazines are compounds containing a triazine ring, which is a heterocyclic ring, similar to the six-member benzene ring but with three carbons replaced by nitrogen atoms, at ring positions 1, 3, and 5. Based on a literature review very few articles have been published on 2,4,6-Tris(2-pyridyl)-s-triazine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,4,6-tris(2-pyridyl)-s-triazine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,4,6-Tris(2-pyridyl)-s-triazine 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

HMDB0246207
     RDKit          3D
2,4,6-Tris(2-pyridyl)-s-triazine
 36 39  0  0  0  0  0  0  0  0999 V2000
   -2.3514    4.9349    0.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9704    4.8386    0.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4606    3.5771    0.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2884    2.4780    0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6962    1.1653    0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4546    0.0488    0.1272 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9245   -1.1680   -0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7501   -2.3809   -0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1494   -3.6042   -0.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9020   -4.7575   -0.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2719   -4.6823   -0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8308   -3.4314   -0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0946   -2.3087    0.0373 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4041   -1.2621   -0.2467 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2026   -0.1749   -0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6385   -0.2512   -0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4076    0.8913   -0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7748    0.7981   -0.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3733   -0.4239   -0.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5738   -1.5625   -0.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2409   -1.4485   -0.6007 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187    1.0087   -0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6113    2.6074    0.5679 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1617    3.8184    0.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7895    5.9038    0.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3506    5.7125    0.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6073    3.4519    0.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0581   -3.6263   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4375   -5.7196   -0.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8754   -5.5783   -0.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9067   -3.3731    0.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9479    1.8562   -0.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3446    1.7249   -0.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4347   -0.4842   -0.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0003   -2.5436   -0.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2335    3.9653    0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  7 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 15 22  2  0
  4 23  1  0
 23 24  2  0
 24  1  1  0
 22  5  1  0
 13  8  1  0
 21 16  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 17 32  1  0
 18 33  1  0
 19 34  1  0
 20 35  1  0
 24 36  1  0
M  END


  Mrv1652309112101142D          

 24 27  0  0  0  0            999 V2000
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 N   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
   -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
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 N   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
   -0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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    0.8250    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 N   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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    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
   -2.8579    0.8250    0.0000 N   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
  7  8  2  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
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  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
 13 18  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246207

> <DATABASE_NAME>
hmdb

> <SMILES>
C1=CC=C(N=C1)C1=NC(=NC(=N1)C1=CC=CC=N1)C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C18H12N6/c1-4-10-19-13(7-1)16-22-17(14-8-2-5-11-20-14)24-18(23-16)15-9-3-6-12-21-15/h1-12H

> <INCHI_KEY>
KMVWNDHKTPHDMT-UHFFFAOYSA-N

> <FORMULA>
C18H12N6

> <MOLECULAR_WEIGHT>
312.336

> <EXACT_MASS>
312.11234441

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
33.42247877028709

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tris(pyridin-2-yl)-1,3,5-triazine

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
4.419019921

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.8483455098515278

> <JCHEM_POLAR_SURFACE_AREA>
77.34

> <JCHEM_REFRACTIVITY>
121.16820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tris(pyridin-2-yl)-1,3,5-triazine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246207
     RDKit          3D
2,4,6-Tris(2-pyridyl)-s-triazine
 36 39  0  0  0  0  0  0  0  0999 V2000
   -2.3514    4.9349    0.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9704    4.8386    0.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4606    3.5771    0.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2884    2.4780    0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6962    1.1653    0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4546    0.0488    0.1272 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9245   -1.1680   -0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7501   -2.3809   -0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1494   -3.6042   -0.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9020   -4.7575   -0.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2719   -4.6823   -0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8308   -3.4314   -0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0946   -2.3087    0.0373 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4041   -1.2621   -0.2467 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2026   -0.1749   -0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6385   -0.2512   -0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4076    0.8913   -0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7748    0.7981   -0.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3733   -0.4239   -0.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5738   -1.5625   -0.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2409   -1.4485   -0.6007 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187    1.0087   -0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6113    2.6074    0.5679 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1617    3.8184    0.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7895    5.9038    0.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3506    5.7125    0.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6073    3.4519    0.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0581   -3.6263   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4375   -5.7196   -0.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8754   -5.5783   -0.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9067   -3.3731    0.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9479    1.8562   -0.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3446    1.7249   -0.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4347   -0.4842   -0.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0003   -2.5436   -0.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2335    3.9653    0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  7 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 15 22  2  0
  4 23  1  0
 23 24  2  0
 24  1  1  0
 22  5  1  0
 13  8  1  0
 21 16  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 17 32  1  0
 18 33  1  0
 19 34  1  0
 20 35  1  0
 24 36  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  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -4.001  -5.390   0.000  0.00  0.00           N+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      -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      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -2.667  -0.000   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      -5.335   1.540   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   19                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11    7                                                       
CONECT   13   11   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19    9   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   54    0
END

COMPND    HMDB0246207
HETATM    1  C1  UNL     1      -2.351   4.935   0.815  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.970   4.839   0.643  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.461   3.577   0.432  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.288   2.478   0.398  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.696   1.165   0.172  1.00  0.00           C  
HETATM    6  N1  UNL     1      -1.455   0.049   0.127  1.00  0.00           N  
HETATM    7  C6  UNL     1      -0.924  -1.168  -0.080  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.750  -2.381  -0.128  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.149  -3.604  -0.345  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.902  -4.757  -0.395  1.00  0.00           C  
HETATM   11  C10 UNL     1      -3.272  -4.682  -0.225  1.00  0.00           C  
HETATM   12  C11 UNL     1      -3.831  -3.431  -0.011  1.00  0.00           C  
HETATM   13  N2  UNL     1      -3.095  -2.309   0.037  1.00  0.00           N  
HETATM   14  N3  UNL     1       0.404  -1.262  -0.247  1.00  0.00           N  
HETATM   15  C12 UNL     1       1.203  -0.175  -0.210  1.00  0.00           C  
HETATM   16  C13 UNL     1       2.639  -0.251  -0.387  1.00  0.00           C  
HETATM   17  C14 UNL     1       3.408   0.891  -0.341  1.00  0.00           C  
HETATM   18  C15 UNL     1       4.775   0.798  -0.512  1.00  0.00           C  
HETATM   19  C16 UNL     1       5.373  -0.424  -0.728  1.00  0.00           C  
HETATM   20  C17 UNL     1       4.574  -1.563  -0.770  1.00  0.00           C  
HETATM   21  N4  UNL     1       3.241  -1.448  -0.601  1.00  0.00           N  
HETATM   22  N5  UNL     1       0.619   1.009  -0.001  1.00  0.00           N  
HETATM   23  N6  UNL     1      -2.611   2.607   0.568  1.00  0.00           N  
HETATM   24  C18 UNL     1      -3.162   3.818   0.777  1.00  0.00           C  
HETATM   25  H1  UNL     1      -2.789   5.904   0.982  1.00  0.00           H  
HETATM   26  H2  UNL     1      -0.351   5.712   0.674  1.00  0.00           H  
HETATM   27  H3  UNL     1       0.607   3.452   0.293  1.00  0.00           H  
HETATM   28  H4  UNL     1      -0.058  -3.626  -0.475  1.00  0.00           H  
HETATM   29  H5  UNL     1      -1.438  -5.720  -0.564  1.00  0.00           H  
HETATM   30  H6  UNL     1      -3.875  -5.578  -0.262  1.00  0.00           H  
HETATM   31  H7  UNL     1      -4.907  -3.373   0.122  1.00  0.00           H  
HETATM   32  H8  UNL     1       2.948   1.856  -0.172  1.00  0.00           H  
HETATM   33  H9  UNL     1       5.345   1.725  -0.468  1.00  0.00           H  
HETATM   34  H10 UNL     1       6.435  -0.484  -0.859  1.00  0.00           H  
HETATM   35  H11 UNL     1       5.000  -2.544  -0.937  1.00  0.00           H  
HETATM   36  H12 UNL     1      -4.234   3.965   0.920  1.00  0.00           H  
CONECT    1    2    2   24   25
CONECT    2    3   26
CONECT    3    4    4   27
CONECT    4    5   23
CONECT    5    6    6   22
CONECT    6    7
CONECT    7    8   14   14
CONECT    8    9    9   13
CONECT    9   10   28
CONECT   10   11   11   29
CONECT   11   12   30
CONECT   12   13   13   31
CONECT   14   15
CONECT   15   16   22   22
CONECT   16   17   17   21
CONECT   17   18   32
CONECT   18   19   19   33
CONECT   19   20   34
CONECT   20   21   21   35
CONECT   23   24   24
CONECT   24   36
END

HMDB0246207
     RDKit          3D
2,4,6-Tris(2-pyridyl)-s-triazine
 36 39  0  0  0  0  0  0  0  0999 V2000
   -2.3514    4.9349    0.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9704    4.8386    0.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4606    3.5771    0.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2884    2.4780    0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6962    1.1653    0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4546    0.0488    0.1272 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9245   -1.1680   -0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7501   -2.3809   -0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1494   -3.6042   -0.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9020   -4.7575   -0.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2719   -4.6823   -0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8308   -3.4314   -0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0946   -2.3087    0.0373 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4041   -1.2621   -0.2467 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2026   -0.1749   -0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6385   -0.2512   -0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4076    0.8913   -0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7748    0.7981   -0.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3733   -0.4239   -0.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5738   -1.5625   -0.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2409   -1.4485   -0.6007 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187    1.0087   -0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6113    2.6074    0.5679 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1617    3.8184    0.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7895    5.9038    0.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3506    5.7125    0.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6073    3.4519    0.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0581   -3.6263   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4375   -5.7196   -0.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8754   -5.5783   -0.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9067   -3.3731    0.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9479    1.8562   -0.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3446    1.7249   -0.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4347   -0.4842   -0.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0003   -2.5436   -0.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2335    3.9653    0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  7 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 15 22  2  0
  4 23  1  0
 23 24  2  0
 24  1  1  0
 22  5  1  0
 13  8  1  0
 21 16  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 17 32  1  0
 18 33  1  0
 19 34  1  0
 20 35  1  0
 24 36  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,4,6-Tri-2-pyridinyl-1,3,5-triazine	HMDB
2,4,6-Tripyridyl-1,3,5-triazine	HMDB
2,4,6-Tripyridyl-S-triazine	HMDB
2,4,6-Tripyridyl-S-triazine hydrochloride	HMDB
2,4,6-Tripyridyl-S-triazine monoperchlorate	HMDB

Chemical Formula

C₁₈H₁₂N₆

Average Molecular Weight

312.336

Monoisotopic Molecular Weight

312.11234441

IUPAC Name

tris(pyridin-2-yl)-1,3,5-triazine

Traditional Name

tris(pyridin-2-yl)-1,3,5-triazine

CAS Registry Number

Not Available

SMILES

C1=CC=C(N=C1)C1=NC(=NC(=N1)C1=CC=CC=N1)C1=CC=CC=N1

InChI Identifier

InChI=1S/C18H12N6/c1-4-10-19-13(7-1)16-22-17(14-8-2-5-11-20-14)24-18(23-16)15-9-3-6-12-21-15/h1-12H

InChI Key

KMVWNDHKTPHDMT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,3,5-triazines. 1,3,5-Triazines are compounds containing a triazine ring, which is a heterocyclic ring, similar to the six-member benzene ring but with three carbons replaced by nitrogen atoms, at ring positions 1, 3, and 5.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Triazines

Sub Class

1,3,5-triazines

Direct Parent

1,3,5-triazines

Alternative Parents

Substituents

1,3,5-triazine
Pyridine
Heteroaromatic compound
Azacycle
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen 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)

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	2.56	ALOGPS
logP	4.42	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Basic)	1.85	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	77.34 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	121.17 m³·mol⁻¹	ChemAxon
Polarizability	33.42 Å³	ChemAxon
Number of Rings	4	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]+	175.659	30932474
DeepCCS	[M-H]-	173.301	30932474
DeepCCS	[M-2H]-	207.303	30932474
DeepCCS	[M+Na]+	182.53	30932474
AllCCS	[M+H]+	172.7	32859911
AllCCS	[M+H-H2O]+	169.3	32859911
AllCCS	[M+NH4]+	176.0	32859911
AllCCS	[M+Na]+	176.9	32859911
AllCCS	[M-H]-	175.6	32859911
AllCCS	[M+Na-2H]-	174.5	32859911
AllCCS	[M+HCOO]-	173.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,4,6-Tris(2-pyridyl)-s-triazine	C1=CC=C(N=C1)C1=NC(=NC(=N1)C1=CC=CC=N1)C1=CC=CC=N1	3713.6	Standard polar	33892256
2,4,6-Tris(2-pyridyl)-s-triazine	C1=CC=C(N=C1)C1=NC(=NC(=N1)C1=CC=CC=N1)C1=CC=CC=N1	2889.7	Standard non polar	33892256
2,4,6-Tris(2-pyridyl)-s-triazine	C1=CC=C(N=C1)C1=NC(=NC(=N1)C1=CC=CC=N1)C1=CC=CC=N1	2935.3	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 - 2,4,6-Tris(2-pyridyl)-s-triazine GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-3398000000-08bd3bbc351896da01ba	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4,6-Tris(2-pyridyl)-s-triazine 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 - 2,4,6-Tris(2-pyridyl)-s-triazine 10V, Positive-QTOF	splash10-03di-0009000000-df3968c2202562688d70	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Tris(2-pyridyl)-s-triazine 20V, Positive-QTOF	splash10-03di-0009000000-df3968c2202562688d70	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Tris(2-pyridyl)-s-triazine 40V, Positive-QTOF	splash10-01p2-0092000000-9da0fc4b635465f4c2ad	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Tris(2-pyridyl)-s-triazine 10V, Negative-QTOF	splash10-03di-0009000000-97c6a64e2b62983268e9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Tris(2-pyridyl)-s-triazine 20V, Negative-QTOF	splash10-03di-0009000000-97c6a64e2b62983268e9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4,6-Tris(2-pyridyl)-s-triazine 40V, Negative-QTOF	splash10-0bt9-0091000000-15b0af0ba90c81743b2f	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

69682

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

77258

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 2,4,6-Tris(2-pyridyl)-s-triazine (HMDB0246207)

MOL for HMDB0246207 (2,4,6-Tris(2-pyridyl)-s-triazine)

3D MOL for HMDB0246207 (2,4,6-Tris(2-pyridyl)-s-triazine)

3D SDF for HMDB0246207 (2,4,6-Tris(2-pyridyl)-s-triazine)

3D-SDF for HMDB0246207 (2,4,6-Tris(2-pyridyl)-s-triazine)

PDB for HMDB0246207 (2,4,6-Tris(2-pyridyl)-s-triazine)

3D PDB for HMDB0246207 (2,4,6-Tris(2-pyridyl)-s-triazine)

SMILES for HMDB0246207 (2,4,6-Tris(2-pyridyl)-s-triazine)

INCHI for HMDB0246207 (2,4,6-Tris(2-pyridyl)-s-triazine)

Structure for HMDB0246207 (2,4,6-Tris(2-pyridyl)-s-triazine)

3D Structure for HMDB0246207 (2,4,6-Tris(2-pyridyl)-s-triazine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra