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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:05:01 UTC

Update Date

2021-09-26 23:04:40 UTC

HMDB ID

HMDB0252233

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ferene triazine

Description

5,6-bis(furan-2-yl)-3-(pyridin-2-yl)-1,2,4-triazine belongs to the class of organic compounds known as 1,2,4-triazines. 1,2,4-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, 2, and 4. Based on a literature review very few articles have been published on 5,6-bis(furan-2-yl)-3-(pyridin-2-yl)-1,2,4-triazine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ferene triazine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ferene 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

HMDB0252233
     RDKit          3D
Ferene triazine
 32 35  0  0  0  0  0  0  0  0999 V2000
    5.7469   -0.5245    0.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3393    0.7968    1.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0055    1.1395    0.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0713    0.1835    0.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6510    0.4881    0.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1946    1.7535    0.5514 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0908    2.0160    0.3834 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0221    1.0815    0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4368    1.3842   -0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9379    2.2125   -1.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3178    2.2629   -0.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5900    1.4561    0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4612    0.9767    0.6229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5577   -0.2244    0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5312   -1.2567   -0.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5018   -2.0729   -1.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5699   -2.9305   -1.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2283   -2.5917   -0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5775   -1.6102    0.4603 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7604   -0.4842    0.2123 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4790   -1.0941    0.5614 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7532   -1.4494    0.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7899   -0.7841    1.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0253    1.5994    1.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6704    2.1767    0.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3400    2.7226   -1.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0222    2.8227   -1.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5963    1.2927    0.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7848   -2.0945   -2.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8638   -3.7037   -1.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1218   -3.0624    0.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0651   -2.4823    0.6389 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  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 14 20  2  0
  4 21  1  0
 21 22  2  0
 22  1  1  0
 20  5  1  0
 13  9  1  0
 19 15  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 16 29  1  0
 17 30  1  0
 18 31  1  0
 22 32  1  0
M  END


  Mrv1652309112112052D          

 22 25  0  0  0  0            999 V2000
   -0.0000    8.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.1786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    7.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.5286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.5286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    2.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    2.9812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8971    4.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4491    4.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0366    3.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2296    3.4706    0.0000 O   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
 10 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
 13 17  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252233

> <DATABASE_NAME>
hmdb

> <SMILES>
O1C=CC=C1C1=C(N=C(N=N1)C1=CC=CC=N1)C1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C16H10N4O2/c1-2-8-17-11(5-1)16-18-14(12-6-3-9-21-12)15(19-20-16)13-7-4-10-22-13/h1-10H

> <INCHI_KEY>
ILGVLLHYNIYCAR-UHFFFAOYSA-N

> <FORMULA>
C16H10N4O2

> <MOLECULAR_WEIGHT>
290.282

> <EXACT_MASS>
290.080375578

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
29.659738634027974

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,6-bis(furan-2-yl)-3-(pyridin-2-yl)-1,2,4-triazine

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
2.6151156716666666

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.0768794325817073

> <JCHEM_POLAR_SURFACE_AREA>
77.84

> <JCHEM_REFRACTIVITY>
89.77800000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,6-bis(furan-2-yl)-3-(pyridin-2-yl)-1,2,4-triazine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252233
     RDKit          3D
Ferene triazine
 32 35  0  0  0  0  0  0  0  0999 V2000
    5.7469   -0.5245    0.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3393    0.7968    1.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0055    1.1395    0.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0713    0.1835    0.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6510    0.4881    0.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1946    1.7535    0.5514 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0908    2.0160    0.3834 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0221    1.0815    0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4368    1.3842   -0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9379    2.2125   -1.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3178    2.2629   -0.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5900    1.4561    0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4612    0.9767    0.6229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5577   -0.2244    0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5312   -1.2567   -0.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5018   -2.0729   -1.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5699   -2.9305   -1.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2283   -2.5917   -0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5775   -1.6102    0.4603 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7604   -0.4842    0.2123 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4790   -1.0941    0.5614 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7532   -1.4494    0.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7899   -0.7841    1.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0253    1.5994    1.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6704    2.1767    0.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3400    2.7226   -1.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0222    2.8227   -1.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5963    1.2927    0.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7848   -2.0945   -2.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8638   -3.7037   -1.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1218   -3.0624    0.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0651   -2.4823    0.6389 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  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 14 20  2  0
  4 21  1  0
 21 22  2  0
 22  1  1  0
 20  5  1  0
 13  9  1  0
 19 15  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 16 29  1  0
 17 30  1  0
 18 31  1  0
 22 32  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      -0.000  14.940   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  15.710   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  14.940   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       2.667  13.400   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       1.334  12.630   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.000  13.400   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  11.090   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       2.667  10.320   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       2.667   8.780   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   8.010   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       0.000   8.780   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0      -0.000  10.320   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       1.334   6.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.580   5.565   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.104   4.100   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.564   4.100   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.088   5.565   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.001   8.010   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.408   8.636   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.438   7.492   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.668   6.158   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.162   6.478   0.000  0.00  0.00           O+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   18                                                  
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13   10   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   13                                                       
CONECT   18    9   19   22                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   18                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   50    0
END

COMPND    HMDB0252233
HETATM    1  C1  UNL     1       5.747  -0.525   0.982  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.339   0.797   1.079  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.006   1.139   0.914  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.071   0.184   0.653  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.651   0.488   0.469  1.00  0.00           C  
HETATM    6  N1  UNL     1       1.195   1.754   0.551  1.00  0.00           N  
HETATM    7  N2  UNL     1      -0.091   2.016   0.383  1.00  0.00           N  
HETATM    8  C6  UNL     1      -1.022   1.081   0.125  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.437   1.384  -0.059  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.938   2.213  -1.062  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.318   2.263  -0.923  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.590   1.456   0.167  1.00  0.00           C  
HETATM   13  O1  UNL     1      -3.461   0.977   0.623  1.00  0.00           O  
HETATM   14  C11 UNL     1      -0.558  -0.224   0.039  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.531  -1.257  -0.239  1.00  0.00           C  
HETATM   16  C13 UNL     1      -1.502  -2.073  -1.348  1.00  0.00           C  
HETATM   17  C14 UNL     1      -2.570  -2.930  -1.290  1.00  0.00           C  
HETATM   18  C15 UNL     1      -3.228  -2.592  -0.110  1.00  0.00           C  
HETATM   19  O2  UNL     1      -2.578  -1.610   0.460  1.00  0.00           O  
HETATM   20  N3  UNL     1       0.760  -0.484   0.212  1.00  0.00           N  
HETATM   21  N4  UNL     1       3.479  -1.094   0.561  1.00  0.00           N  
HETATM   22  C16 UNL     1       4.753  -1.449   0.716  1.00  0.00           C  
HETATM   23  H1  UNL     1       6.790  -0.784   1.113  1.00  0.00           H  
HETATM   24  H2  UNL     1       6.025   1.599   1.283  1.00  0.00           H  
HETATM   25  H3  UNL     1       3.670   2.177   0.987  1.00  0.00           H  
HETATM   26  H4  UNL     1      -2.340   2.723  -1.815  1.00  0.00           H  
HETATM   27  H5  UNL     1      -5.022   2.823  -1.548  1.00  0.00           H  
HETATM   28  H6  UNL     1      -5.596   1.293   0.529  1.00  0.00           H  
HETATM   29  H7  UNL     1      -0.785  -2.094  -2.176  1.00  0.00           H  
HETATM   30  H8  UNL     1      -2.864  -3.704  -1.983  1.00  0.00           H  
HETATM   31  H9  UNL     1      -4.122  -3.062   0.264  1.00  0.00           H  
HETATM   32  H10 UNL     1       5.065  -2.482   0.639  1.00  0.00           H  
CONECT    1    2    2   22   23
CONECT    2    3   24
CONECT    3    4    4   25
CONECT    4    5   21
CONECT    5    6    6   20
CONECT    6    7
CONECT    7    8    8
CONECT    8    9   14
CONECT    9   10   10   13
CONECT   10   11   26
CONECT   11   12   12   27
CONECT   12   13   28
CONECT   14   15   20   20
CONECT   15   16   16   19
CONECT   16   17   29
CONECT   17   18   18   30
CONECT   18   19   31
CONECT   21   22   22
CONECT   22   32
END

HMDB0252233
     RDKit          3D
Ferene triazine
 32 35  0  0  0  0  0  0  0  0999 V2000
    5.7469   -0.5245    0.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3393    0.7968    1.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0055    1.1395    0.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0713    0.1835    0.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6510    0.4881    0.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1946    1.7535    0.5514 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0908    2.0160    0.3834 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0221    1.0815    0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4368    1.3842   -0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9379    2.2125   -1.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3178    2.2629   -0.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5900    1.4561    0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4612    0.9767    0.6229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5577   -0.2244    0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5312   -1.2567   -0.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5018   -2.0729   -1.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5699   -2.9305   -1.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2283   -2.5917   -0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5775   -1.6102    0.4603 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7604   -0.4842    0.2123 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4790   -1.0941    0.5614 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7532   -1.4494    0.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7899   -0.7841    1.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0253    1.5994    1.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6704    2.1767    0.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3400    2.7226   -1.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0222    2.8227   -1.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5963    1.2927    0.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7848   -2.0945   -2.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8638   -3.7037   -1.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1218   -3.0624    0.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0651   -2.4823    0.6389 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  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  8 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 14 20  2  0
  4 21  1  0
 21 22  2  0
 22  1  1  0
 20  5  1  0
 13  9  1  0
 19 15  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 16 29  1  0
 17 30  1  0
 18 31  1  0
 22 32  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-(2-Pyridyl)-5,6-bis(2-furyl)-1,2,4-triazine	MeSH

Chemical Formula

C₁₆H₁₀N₄O₂

Average Molecular Weight

290.282

Monoisotopic Molecular Weight

290.080375578

IUPAC Name

5,6-bis(furan-2-yl)-3-(pyridin-2-yl)-1,2,4-triazine

Traditional Name

5,6-bis(furan-2-yl)-3-(pyridin-2-yl)-1,2,4-triazine

CAS Registry Number

Not Available

SMILES

O1C=CC=C1C1=C(N=C(N=N1)C1=CC=CC=N1)C1=CC=CO1

InChI Identifier

InChI=1S/C16H10N4O2/c1-2-8-17-11(5-1)16-18-14(12-6-3-9-21-12)15(19-20-16)13-7-4-10-22-13/h1-10H

InChI Key

ILGVLLHYNIYCAR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,2,4-triazines. 1,2,4-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, 2, and 4.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Triazines

Sub Class

1,2,4-triazines

Direct Parent

1,2,4-triazines

Alternative Parents

Substituents

1,2,4-triazine
Pyridine
Heteroaromatic compound
Furan
Oxacycle
Azacycle
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
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	2.57	ALOGPS
logP	2.62	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Basic)	1.08	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	77.84 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	89.78 m³·mol⁻¹	ChemAxon
Polarizability	29.66 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]+	162.774	30932474
DeepCCS	[M-H]-	160.416	30932474
DeepCCS	[M-2H]-	194.344	30932474
DeepCCS	[M+Na]+	169.54	30932474
AllCCS	[M+H]+	167.5	32859911
AllCCS	[M+H-H2O]+	163.6	32859911
AllCCS	[M+NH4]+	171.1	32859911
AllCCS	[M+Na]+	172.1	32859911
AllCCS	[M-H]-	169.5	32859911
AllCCS	[M+Na-2H]-	168.4	32859911
AllCCS	[M+HCOO]-	167.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ferene triazine	O1C=CC=C1C1=C(N=C(N=N1)C1=CC=CC=N1)C1=CC=CO1	3365.3	Standard polar	33892256
Ferene triazine	O1C=CC=C1C1=C(N=C(N=N1)C1=CC=CC=N1)C1=CC=CO1	2648.3	Standard non polar	33892256
Ferene triazine	O1C=CC=C1C1=C(N=C(N=N1)C1=CC=CC=N1)C1=CC=CO1	2604.1	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 - Ferene triazine GC-MS (Non-derivatized) - 70eV, Positive	splash10-08fv-1490000000-94bded0a96bb40f32ddb	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ferene 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 - Ferene triazine 10V, Positive-QTOF	splash10-0006-0090000000-648daa6ea461e243ce0e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ferene triazine 20V, Positive-QTOF	splash10-0006-0090000000-648daa6ea461e243ce0e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ferene triazine 40V, Positive-QTOF	splash10-01vx-0090000000-0a35dead568ea0537bbe	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ferene triazine 10V, Negative-QTOF	splash10-000i-0090000000-7744e84d8d279b4739c4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ferene triazine 20V, Negative-QTOF	splash10-000i-0090000000-7744e84d8d279b4739c4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ferene triazine 40V, Negative-QTOF	splash10-0079-0090000000-d3117edc8de5ca2d1117	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

128924

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 Ferene triazine (HMDB0252233)

MOL for HMDB0252233 (Ferene triazine)

3D MOL for HMDB0252233 (Ferene triazine)

3D SDF for HMDB0252233 (Ferene triazine)

3D-SDF for HMDB0252233 (Ferene triazine)

PDB for HMDB0252233 (Ferene triazine)

3D PDB for HMDB0252233 (Ferene triazine)

SMILES for HMDB0252233 (Ferene triazine)

INCHI for HMDB0252233 (Ferene triazine)

Structure for HMDB0252233 (Ferene triazine)

3D Structure for HMDB0252233 (Ferene triazine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra