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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:07:32 UTC

Update Date

2021-09-26 22:56:35 UTC

HMDB ID

HMDB0247111

Secondary Accession Numbers

None

Metabolite Identification

Common Name

6,7-Dimethyl-2-phenylquinoxaline

Description

6,7-dimethyl-2-phenylquinoxaline 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-phenylquinoxaline. This compound has been identified in human blood as reported by (PMID: 31557052 ). 6,7-dimethyl-2-phenylquinoxaline 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-phenylquinoxaline 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

HMDB0247111
     RDKit          3D
6,7-Dimethyl-2-phenylquinoxaline
 32 34  0  0  0  0  0  0  0  0999 V2000
    4.8742    0.5550    0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4374    0.2659   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5361    1.2967    0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1662    1.0932    0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2971    2.1109    0.2980 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0502    1.8942    0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4820    0.6067    0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8987    0.3127    0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8293    1.3079    0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1997    1.0142    0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5758   -0.2992    0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6408   -1.3046   -0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3049   -1.0163   -0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5939   -0.4217   -0.0538 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7236   -0.2010   -0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6453   -1.2436   -0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9954   -1.0050   -0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9416   -2.1052   -0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0184    1.4272    0.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4999   -0.2526    0.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2270    0.9253   -0.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8530    2.3300    0.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6786    2.7596    0.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5651    2.3607    0.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9322    1.8106    0.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6452   -0.5058    0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9706   -2.3213   -0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5380   -1.7882   -0.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2563   -2.2455   -0.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0068   -2.7257    0.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9268   -1.8284   -0.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5001   -2.8065   -1.1131 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  2  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  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17  2  1  0
 15  4  1  0
 13  8  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  6 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 16 29  1  0
 18 30  1  0
 18 31  1  0
 18 32  1  0
M  END


  Mrv1652309112102072D          

 18 20  0  0  0  0            999 V2000
    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 N   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
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    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
  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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 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
M  END
> <DATABASE_ID>
HMDB0247111

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC2=NC=C(N=C2C=C1C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H14N2/c1-11-8-14-15(9-12(11)2)18-16(10-17-14)13-6-4-3-5-7-13/h3-10H,1-2H3

> <INCHI_KEY>
FQNCLVJEQCJWSU-UHFFFAOYSA-N

> <FORMULA>
C16H14N2

> <MOLECULAR_WEIGHT>
234.302

> <EXACT_MASS>
234.115698459

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
27.249586076649564

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,7-dimethyl-2-phenylquinoxaline

> <ALOGPS_LOGP>
3.74

> <JCHEM_LOGP>
4.358996836333334

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.077255991526116

> <JCHEM_POLAR_SURFACE_AREA>
25.78

> <JCHEM_REFRACTIVITY>
72.29700000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,7-dimethyl-2-phenylquinoxaline

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0247111
     RDKit          3D
6,7-Dimethyl-2-phenylquinoxaline
 32 34  0  0  0  0  0  0  0  0999 V2000
    4.8742    0.5550    0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4374    0.2659   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5361    1.2967    0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1662    1.0932    0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2971    2.1109    0.2980 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0502    1.8942    0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4820    0.6067    0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8987    0.3127    0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8293    1.3079    0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1997    1.0142    0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5758   -0.2992    0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6408   -1.3046   -0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3049   -1.0163   -0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5939   -0.4217   -0.0538 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7236   -0.2010   -0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6453   -1.2436   -0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9954   -1.0050   -0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9416   -2.1052   -0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0184    1.4272    0.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4999   -0.2526    0.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2270    0.9253   -0.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8530    2.3300    0.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6786    2.7596    0.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5651    2.3607    0.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9322    1.8106    0.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6452   -0.5058    0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9706   -2.3213   -0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5380   -1.7882   -0.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2563   -2.2455   -0.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0068   -2.7257    0.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9268   -1.8284   -0.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5001   -2.8065   -1.1131 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  2  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  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17  2  1  0
 15  4  1  0
 13  8  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  6 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 16 29  1  0
 18 30  1  0
 18 31  1  0
 18 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   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       5.335   0.000   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       5.335  -3.080   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9                                                       
CONECT    9    8    4   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10    2   12                                                  
CONECT   12   11                                                            
CONECT   13    7   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   40    0
END

COMPND    HMDB0247111
HETATM    1  C1  UNL     1       4.874   0.555   0.023  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.437   0.266  -0.002  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.536   1.297   0.156  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.166   1.093   0.143  1.00  0.00           C  
HETATM    5  N1  UNL     1       0.297   2.111   0.298  1.00  0.00           N  
HETATM    6  C5  UNL     1      -1.050   1.894   0.282  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.482   0.607   0.103  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.899   0.313   0.077  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.829   1.308   0.230  1.00  0.00           C  
HETATM   10  C9  UNL     1      -5.200   1.014   0.204  1.00  0.00           C  
HETATM   11  C10 UNL     1      -5.576  -0.299   0.020  1.00  0.00           C  
HETATM   12  C11 UNL     1      -4.641  -1.305  -0.134  1.00  0.00           C  
HETATM   13  C12 UNL     1      -3.305  -1.016  -0.108  1.00  0.00           C  
HETATM   14  N2  UNL     1      -0.594  -0.422  -0.054  1.00  0.00           N  
HETATM   15  C13 UNL     1       0.724  -0.201  -0.037  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.645  -1.244  -0.197  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.995  -1.005  -0.178  1.00  0.00           C  
HETATM   18  C16 UNL     1       3.942  -2.105  -0.346  1.00  0.00           C  
HETATM   19  H1  UNL     1       5.018   1.427   0.726  1.00  0.00           H  
HETATM   20  H2  UNL     1       5.500  -0.253   0.433  1.00  0.00           H  
HETATM   21  H3  UNL     1       5.227   0.925  -0.969  1.00  0.00           H  
HETATM   22  H4  UNL     1       2.853   2.330   0.300  1.00  0.00           H  
HETATM   23  H5  UNL     1      -1.679   2.760   0.413  1.00  0.00           H  
HETATM   24  H6  UNL     1      -3.565   2.361   0.378  1.00  0.00           H  
HETATM   25  H7  UNL     1      -5.932   1.811   0.326  1.00  0.00           H  
HETATM   26  H8  UNL     1      -6.645  -0.506   0.003  1.00  0.00           H  
HETATM   27  H9  UNL     1      -4.971  -2.321  -0.276  1.00  0.00           H  
HETATM   28  H10 UNL     1      -2.538  -1.788  -0.227  1.00  0.00           H  
HETATM   29  H11 UNL     1       1.256  -2.245  -0.336  1.00  0.00           H  
HETATM   30  H12 UNL     1       4.007  -2.726   0.590  1.00  0.00           H  
HETATM   31  H13 UNL     1       4.927  -1.828  -0.729  1.00  0.00           H  
HETATM   32  H14 UNL     1       3.500  -2.806  -1.113  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3    3   17
CONECT    3    4   22
CONECT    4    5    5   15
CONECT    5    6
CONECT    6    7    7   23
CONECT    7    8   14
CONECT    8    9    9   13
CONECT    9   10   24
CONECT   10   11   11   25
CONECT   11   12   26
CONECT   12   13   13   27
CONECT   13   28
CONECT   14   15   15
CONECT   15   16
CONECT   16   17   17   29
CONECT   17   18
CONECT   18   30   31   32
END

HMDB0247111
     RDKit          3D
6,7-Dimethyl-2-phenylquinoxaline
 32 34  0  0  0  0  0  0  0  0999 V2000
    4.8742    0.5550    0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4374    0.2659   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5361    1.2967    0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1662    1.0932    0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2971    2.1109    0.2980 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0502    1.8942    0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4820    0.6067    0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8987    0.3127    0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8293    1.3079    0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1997    1.0142    0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5758   -0.2992    0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6408   -1.3046   -0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3049   -1.0163   -0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5939   -0.4217   -0.0538 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7236   -0.2010   -0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6453   -1.2436   -0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9954   -1.0050   -0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9416   -2.1052   -0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0184    1.4272    0.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4999   -0.2526    0.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2270    0.9253   -0.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8530    2.3300    0.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6786    2.7596    0.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5651    2.3607    0.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9322    1.8106    0.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6452   -0.5058    0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9706   -2.3213   -0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5380   -1.7882   -0.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2563   -2.2455   -0.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0068   -2.7257    0.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9268   -1.8284   -0.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5001   -2.8065   -1.1131 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  2  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  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17  2  1  0
 15  4  1  0
 13  8  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  6 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 16 29  1  0
 18 30  1  0
 18 31  1  0
 18 32  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6,7-Dimethoxy-2-phenylquinoxaline	MeSH

Chemical Formula

C₁₆H₁₄N₂

Average Molecular Weight

234.302

Monoisotopic Molecular Weight

234.115698459

IUPAC Name

6,7-dimethyl-2-phenylquinoxaline

Traditional Name

6,7-dimethyl-2-phenylquinoxaline

CAS Registry Number

Not Available

SMILES

CC1=CC2=NC=C(N=C2C=C1C)C1=CC=CC=C1

InChI Identifier

InChI=1S/C16H14N2/c1-11-8-14-15(9-12(11)2)18-16(10-17-14)13-6-4-3-5-7-13/h3-10H,1-2H3

InChI Key

FQNCLVJEQCJWSU-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
Pyrazine
Monocyclic benzene moiety
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

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	3.74	ALOGPS
logP	4.36	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Basic)	2.08	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	25.78 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	72.3 m³·mol⁻¹	ChemAxon
Polarizability	27.25 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	156.112	30932474
DeepCCS	[M-H]-	153.717	30932474
DeepCCS	[M-2H]-	186.735	30932474
DeepCCS	[M+Na]+	162.126	30932474
AllCCS	[M+H]+	153.0	32859911
AllCCS	[M+H-H2O]+	149.0	32859911
AllCCS	[M+NH4]+	156.8	32859911
AllCCS	[M+Na]+	157.8	32859911
AllCCS	[M-H]-	160.3	32859911
AllCCS	[M+Na-2H]-	159.4	32859911
AllCCS	[M+HCOO]-	158.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6,7-Dimethyl-2-phenylquinoxaline	CC1=CC2=NC=C(N=C2C=C1C)C1=CC=CC=C1	3034.9	Standard polar	33892256
6,7-Dimethyl-2-phenylquinoxaline	CC1=CC2=NC=C(N=C2C=C1C)C1=CC=CC=C1	2138.7	Standard non polar	33892256
6,7-Dimethyl-2-phenylquinoxaline	CC1=CC2=NC=C(N=C2C=C1C)C1=CC=CC=C1	2317.3	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 - 6,7-Dimethyl-2-phenylquinoxaline GC-MS (Non-derivatized) - 70eV, Positive	splash10-0api-0590000000-c8f63861fbbe6c4d2d4d	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6,7-Dimethyl-2-phenylquinoxaline 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-phenylquinoxaline 10V, Positive-QTOF	splash10-000i-0090000000-596724b78f5855137372	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,7-Dimethyl-2-phenylquinoxaline 20V, Positive-QTOF	splash10-000i-0090000000-596724b78f5855137372	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,7-Dimethyl-2-phenylquinoxaline 40V, Positive-QTOF	splash10-014i-0790000000-a32331a75dfba41d8ee7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,7-Dimethyl-2-phenylquinoxaline 10V, Negative-QTOF	splash10-001i-0090000000-c6e7d26664c31565fa06	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,7-Dimethyl-2-phenylquinoxaline 20V, Negative-QTOF	splash10-001i-0090000000-507140c6da317dc31444	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,7-Dimethyl-2-phenylquinoxaline 40V, Negative-QTOF	splash10-001i-0490000000-5f027d7b5dfef10268cf	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

1966

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 6,7-Dimethyl-2-phenylquinoxaline (HMDB0247111)

MOL for HMDB0247111 (6,7-Dimethyl-2-phenylquinoxaline)

3D MOL for HMDB0247111 (6,7-Dimethyl-2-phenylquinoxaline)

3D SDF for HMDB0247111 (6,7-Dimethyl-2-phenylquinoxaline)

3D-SDF for HMDB0247111 (6,7-Dimethyl-2-phenylquinoxaline)

PDB for HMDB0247111 (6,7-Dimethyl-2-phenylquinoxaline)

3D PDB for HMDB0247111 (6,7-Dimethyl-2-phenylquinoxaline)

SMILES for HMDB0247111 (6,7-Dimethyl-2-phenylquinoxaline)

INCHI for HMDB0247111 (6,7-Dimethyl-2-phenylquinoxaline)

Structure for HMDB0247111 (6,7-Dimethyl-2-phenylquinoxaline)

3D Structure for HMDB0247111 (6,7-Dimethyl-2-phenylquinoxaline)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra