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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:07:35 UTC

Update Date

2021-09-26 22:56:35 UTC

HMDB ID

HMDB0247112

Secondary Accession Numbers

None

Metabolite Identification

Common Name

6,7-Dimethyl-2,3-di-2-pyridylquinoxaline

Description

6,7-Dimethyl-2,3-di-2-pyridylquinoxaline belongs to the class of organic compounds known as quinoxalines. Quinoxalines are compounds containing a quinoxaline moiety, a bicyclic heterocycle made up of a benzene ring fused to a pyrazine ring. Based on a literature review very few articles have been published on 6,7-Dimethyl-2,3-di-2-pyridylquinoxaline. This compound has been identified in human blood as reported by (PMID: 31557052 ). 6,7-dimethyl-2,3-di-2-pyridylquinoxaline is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 6,7-Dimethyl-2,3-di-2-pyridylquinoxaline 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

HMDB0247112
     RDKit          3D
6,7-Dimethyl-2,3-di-2-pyridylquinoxaline
 40 43  0  0  0  0  0  0  0  0999 V2000
    5.2349   -1.6672    0.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0214   -0.8607    0.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7984   -1.4622    0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6599   -0.7176    0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4487   -1.2380    0.3969 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7039   -0.5425    0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0019   -1.1802    0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3043   -2.2599   -0.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5032   -2.9387   -0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4455   -2.5394    0.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1114   -1.4715    1.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9328   -0.8299    1.2023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.7714   -0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7831    1.5587   -0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5465    2.0238    0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7061    2.7758    0.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0948    3.0589   -0.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3032    2.5756   -1.9423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1917    1.8536   -1.6963 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6431    1.3551   -0.3614 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7316    0.6055   -0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9765    1.1996   -0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1050    0.4449   -0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4773    1.0345   -0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0350   -1.3534   -0.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0664   -2.7580    0.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5164   -1.5735    1.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7456   -2.5036    0.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5518   -2.5664   -1.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7226   -3.7800   -1.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4000   -3.0457    0.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8547   -1.1571    2.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2742    1.8292    1.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3024    3.1391    1.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9977    3.6448   -1.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6300    2.8118   -2.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0677    2.2332   -0.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1577    0.5715    0.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8018    0.8412   -1.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4583    2.1175    0.0601 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  2  0
  6 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 13 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23  2  1  0
 21  4  1  0
 12  7  1  0
 19 14  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  0
 22 37  1  0
 24 38  1  0
 24 39  1  0
 24 40  1  0
M  END


  Mrv1652309112102072D          

 24 27  0  0  0  0            999 V2000
   -1.4289   -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
    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
    0.7145   -0.4125    0.0000 C   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
   -0.7145   -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
    1.4289   -0.0000    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
    2.1434   -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
    2.8579   -1.6500    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
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    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
    2.8579    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
    4.2868    0.8250    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
    3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  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
  4 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
 10 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>
HMDB0247112

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC2=C(C=C1C)N=C(C1=CC=CC=N1)C(=N2)C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H16N4/c1-13-11-17-18(12-14(13)2)24-20(16-8-4-6-10-22-16)19(23-17)15-7-3-5-9-21-15/h3-12H,1-2H3

> <INCHI_KEY>
NACXMBPTPBZQHY-UHFFFAOYSA-N

> <FORMULA>
C20H16N4

> <MOLECULAR_WEIGHT>
312.376

> <EXACT_MASS>
312.137496531

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
35.14073984860751

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,7-dimethyl-2,3-bis(pyridin-2-yl)quinoxaline

> <ALOGPS_LOGP>
3.48

> <JCHEM_LOGP>
4.728428321333333

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.808933193571494

> <JCHEM_POLAR_SURFACE_AREA>
51.56

> <JCHEM_REFRACTIVITY>
92.0034

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,7-dimethyl-2,3-bis(pyridin-2-yl)quinoxaline

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247112
     RDKit          3D
6,7-Dimethyl-2,3-di-2-pyridylquinoxaline
 40 43  0  0  0  0  0  0  0  0999 V2000
    5.2349   -1.6672    0.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0214   -0.8607    0.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7984   -1.4622    0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6599   -0.7176    0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4487   -1.2380    0.3969 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7039   -0.5425    0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0019   -1.1802    0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3043   -2.2599   -0.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5032   -2.9387   -0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4455   -2.5394    0.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1114   -1.4715    1.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9328   -0.8299    1.2023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.7714   -0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7831    1.5587   -0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5465    2.0238    0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7061    2.7758    0.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0948    3.0589   -0.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3032    2.5756   -1.9423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1917    1.8536   -1.6963 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6431    1.3551   -0.3614 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7316    0.6055   -0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9765    1.1996   -0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1050    0.4449   -0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4773    1.0345   -0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0350   -1.3534   -0.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0664   -2.7580    0.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5164   -1.5735    1.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7456   -2.5036    0.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5518   -2.5664   -1.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7226   -3.7800   -1.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4000   -3.0457    0.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8547   -1.1571    2.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2742    1.8292    1.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3024    3.1391    1.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9977    3.6448   -1.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6300    2.8118   -2.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0677    2.2332   -0.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1577    0.5715    0.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8018    0.8412   -1.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4583    2.1175    0.0601 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  2  0
  6 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 13 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23  2  1  0
 21  4  1  0
 12  7  1  0
 19 14  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  0
 22 37  1  0
 24 38  1  0
 24 39  1  0
 24 40  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  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.667  -0.000   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       5.335  -4.620   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       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668   2.310   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       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       6.668  -0.770   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   12                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7                                                            
CONECT    9    5   10                                                       
CONECT   10    9   11   19                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11    4                                                       
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   10   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    HMDB0247112
HETATM    1  C1  UNL     1       5.235  -1.667   0.602  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.021  -0.861   0.346  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.798  -1.462   0.502  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.660  -0.718   0.264  1.00  0.00           C  
HETATM    5  N1  UNL     1       0.449  -1.238   0.397  1.00  0.00           N  
HETATM    6  C5  UNL     1      -0.704  -0.542   0.173  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.002  -1.180   0.330  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.304  -2.260  -0.506  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.503  -2.939  -0.441  1.00  0.00           C  
HETATM   10  C9  UNL     1      -4.446  -2.539   0.484  1.00  0.00           C  
HETATM   11  C10 UNL     1      -4.111  -1.471   1.290  1.00  0.00           C  
HETATM   12  N2  UNL     1      -2.933  -0.830   1.202  1.00  0.00           N  
HETATM   13  C11 UNL     1      -0.584   0.771  -0.210  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.783   1.559  -0.452  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.547   2.024   0.593  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.706   2.776   0.369  1.00  0.00           C  
HETATM   17  C15 UNL     1      -4.095   3.059  -0.923  1.00  0.00           C  
HETATM   18  C16 UNL     1      -3.303   2.576  -1.942  1.00  0.00           C  
HETATM   19  N3  UNL     1      -2.192   1.854  -1.696  1.00  0.00           N  
HETATM   20  N4  UNL     1       0.643   1.355  -0.361  1.00  0.00           N  
HETATM   21  C17 UNL     1       1.732   0.605  -0.123  1.00  0.00           C  
HETATM   22  C18 UNL     1       2.977   1.200  -0.277  1.00  0.00           C  
HETATM   23  C19 UNL     1       4.105   0.445  -0.036  1.00  0.00           C  
HETATM   24  C20 UNL     1       5.477   1.034  -0.187  1.00  0.00           C  
HETATM   25  H1  UNL     1       6.035  -1.353  -0.096  1.00  0.00           H  
HETATM   26  H2  UNL     1       5.066  -2.758   0.427  1.00  0.00           H  
HETATM   27  H3  UNL     1       5.516  -1.573   1.669  1.00  0.00           H  
HETATM   28  H4  UNL     1       2.746  -2.504   0.807  1.00  0.00           H  
HETATM   29  H5  UNL     1      -1.552  -2.566  -1.233  1.00  0.00           H  
HETATM   30  H6  UNL     1      -3.723  -3.780  -1.102  1.00  0.00           H  
HETATM   31  H7  UNL     1      -5.400  -3.046   0.567  1.00  0.00           H  
HETATM   32  H8  UNL     1      -4.855  -1.157   2.020  1.00  0.00           H  
HETATM   33  H9  UNL     1      -2.274   1.829   1.622  1.00  0.00           H  
HETATM   34  H10 UNL     1      -4.302   3.139   1.185  1.00  0.00           H  
HETATM   35  H11 UNL     1      -4.998   3.645  -1.140  1.00  0.00           H  
HETATM   36  H12 UNL     1      -3.630   2.812  -2.951  1.00  0.00           H  
HETATM   37  H13 UNL     1       3.068   2.233  -0.578  1.00  0.00           H  
HETATM   38  H14 UNL     1       6.158   0.572   0.571  1.00  0.00           H  
HETATM   39  H15 UNL     1       5.802   0.841  -1.224  1.00  0.00           H  
HETATM   40  H16 UNL     1       5.458   2.118   0.060  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    3   23
CONECT    3    4   28
CONECT    4    5    5   21
CONECT    5    6
CONECT    6    7   13   13
CONECT    7    8    8   12
CONECT    8    9   29
CONECT    9   10   10   30
CONECT   10   11   31
CONECT   11   12   12   32
CONECT   13   14   20
CONECT   14   15   15   19
CONECT   15   16   33
CONECT   16   17   17   34
CONECT   17   18   35
CONECT   18   19   19   36
CONECT   20   21   21
CONECT   21   22
CONECT   22   23   23   37
CONECT   23   24
CONECT   24   38   39   40
END

HMDB0247112
     RDKit          3D
6,7-Dimethyl-2,3-di-2-pyridylquinoxaline
 40 43  0  0  0  0  0  0  0  0999 V2000
    5.2349   -1.6672    0.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0214   -0.8607    0.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7984   -1.4622    0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6599   -0.7176    0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4487   -1.2380    0.3969 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7039   -0.5425    0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0019   -1.1802    0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3043   -2.2599   -0.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5032   -2.9387   -0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4455   -2.5394    0.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1114   -1.4715    1.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9328   -0.8299    1.2023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.7714   -0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7831    1.5587   -0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5465    2.0238    0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7061    2.7758    0.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0948    3.0589   -0.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3032    2.5756   -1.9423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1917    1.8536   -1.6963 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6431    1.3551   -0.3614 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7316    0.6055   -0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9765    1.1996   -0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1050    0.4449   -0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4773    1.0345   -0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0350   -1.3534   -0.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0664   -2.7580    0.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5164   -1.5735    1.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7456   -2.5036    0.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5518   -2.5664   -1.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7226   -3.7800   -1.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4000   -3.0457    0.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8547   -1.1571    2.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2742    1.8292    1.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3024    3.1391    1.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9977    3.6448   -1.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6300    2.8118   -2.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0677    2.2332   -0.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1577    0.5715    0.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8018    0.8412   -1.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4583    2.1175    0.0601 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  2  0
  6 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 13 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23  2  1  0
 21  4  1  0
 12  7  1  0
 19 14  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  0
 22 37  1  0
 24 38  1  0
 24 39  1  0
 24 40  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₁₆N₄

Average Molecular Weight

312.376

Monoisotopic Molecular Weight

312.137496531

IUPAC Name

6,7-dimethyl-2,3-bis(pyridin-2-yl)quinoxaline

Traditional Name

6,7-dimethyl-2,3-bis(pyridin-2-yl)quinoxaline

CAS Registry Number

Not Available

SMILES

CC1=CC2=C(C=C1C)N=C(C1=CC=CC=N1)C(=N2)C1=CC=CC=N1

InChI Identifier

InChI=1S/C20H16N4/c1-13-11-17-18(12-14(13)2)24-20(16-8-4-6-10-22-16)19(23-17)15-7-3-5-9-21-15/h3-12H,1-2H3

InChI Key

NACXMBPTPBZQHY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinoxalines. Quinoxalines are compounds containing a quinoxaline moiety, a bicyclic heterocycle made up of a benzene ring fused to a pyrazine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazanaphthalenes

Sub Class

Benzodiazines

Direct Parent

Quinoxalines

Alternative Parents

Substituents

Quinoxaline
Benzenoid
Pyridine
Pyrazine
Heteroaromatic compound
Azacycle
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	3.48	ALOGPS
logP	4.73	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Basic)	2.81	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	51.56 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	92 m³·mol⁻¹	ChemAxon
Polarizability	35.14 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]+	175.401	30932474
DeepCCS	[M-H]-	173.043	30932474
DeepCCS	[M-2H]-	206.57	30932474
DeepCCS	[M+Na]+	181.798	30932474
AllCCS	[M+H]+	175.1	32859911
AllCCS	[M+H-H2O]+	171.4	32859911
AllCCS	[M+NH4]+	178.5	32859911
AllCCS	[M+Na]+	179.5	32859911
AllCCS	[M-H]-	180.0	32859911
AllCCS	[M+Na-2H]-	179.1	32859911
AllCCS	[M+HCOO]-	178.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	14.1199 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.44 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3720.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	374.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	162.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	211.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	203.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	659.2 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	702.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	83.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1205.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	497.6 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	1531.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	336.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	292.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	267.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	187.7 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	14.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6,7-Dimethyl-2,3-di-2-pyridylquinoxaline	CC1=CC2=C(C=C1C)N=C(C1=CC=CC=N1)C(=N2)C1=CC=CC=N1	3436.7	Standard polar	33892256
6,7-Dimethyl-2,3-di-2-pyridylquinoxaline	CC1=CC2=C(C=C1C)N=C(C1=CC=CC=N1)C(=N2)C1=CC=CC=N1	2764.7	Standard non polar	33892256
6,7-Dimethyl-2,3-di-2-pyridylquinoxaline	CC1=CC2=C(C=C1C)N=C(C1=CC=CC=N1)C(=N2)C1=CC=CC=N1	2973.6	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 - 6,7-Dimethyl-2,3-di-2-pyridylquinoxaline GC-MS (Non-derivatized) - 70eV, Positive	splash10-0bt9-0193000000-fe03dd31af8c74436506	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6,7-Dimethyl-2,3-di-2-pyridylquinoxaline 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 - 6,7-Dimethyl-2,3-di-2-pyridylquinoxaline 10V, Positive-QTOF	splash10-03di-0009000000-0011890127c32d65f76c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,7-Dimethyl-2,3-di-2-pyridylquinoxaline 20V, Positive-QTOF	splash10-03di-0009000000-0011890127c32d65f76c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,7-Dimethyl-2,3-di-2-pyridylquinoxaline 40V, Positive-QTOF	splash10-0a4j-0591000000-a552b83e4221f808c3ed	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,7-Dimethyl-2,3-di-2-pyridylquinoxaline 10V, Negative-QTOF	splash10-03di-0009000000-155cd1b0edd2f0d13e51	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,7-Dimethyl-2,3-di-2-pyridylquinoxaline 20V, Negative-QTOF	splash10-03di-0009000000-d7d38ca463a1cae550c2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,7-Dimethyl-2,3-di-2-pyridylquinoxaline 40V, Negative-QTOF	splash10-0pe9-3890000000-53efea376b238977887c	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

73176

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

81109

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 6,7-Dimethyl-2,3-di-2-pyridylquinoxaline (HMDB0247112)

MOL for HMDB0247112 (6,7-Dimethyl-2,3-di-2-pyridylquinoxaline)

3D MOL for HMDB0247112 (6,7-Dimethyl-2,3-di-2-pyridylquinoxaline)

3D SDF for HMDB0247112 (6,7-Dimethyl-2,3-di-2-pyridylquinoxaline)

3D-SDF for HMDB0247112 (6,7-Dimethyl-2,3-di-2-pyridylquinoxaline)

PDB for HMDB0247112 (6,7-Dimethyl-2,3-di-2-pyridylquinoxaline)

3D PDB for HMDB0247112 (6,7-Dimethyl-2,3-di-2-pyridylquinoxaline)

SMILES for HMDB0247112 (6,7-Dimethyl-2,3-di-2-pyridylquinoxaline)

INCHI for HMDB0247112 (6,7-Dimethyl-2,3-di-2-pyridylquinoxaline)

Structure for HMDB0247112 (6,7-Dimethyl-2,3-di-2-pyridylquinoxaline)

3D Structure for HMDB0247112 (6,7-Dimethyl-2,3-di-2-pyridylquinoxaline)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra