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Showing metabocard for 6-Cyano-7-nitroquinoxaline-2,3-dione (HMDB0250384)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 07:23:18 UTC
Update Date2021-09-26 23:01:49 UTC
HMDB IDHMDB0250384
Secondary Accession NumbersNone
Metabolite Identification
Common Name6-Cyano-7-nitroquinoxaline-2,3-dione
Description6-Cyano-7-nitroquinoxaline-2,3-dione, also known as 6 cyano 2,3 dihydroxy 7 nitroquinoxaline, 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 a significant number of articles have been published on 6-Cyano-7-nitroquinoxaline-2,3-dione. This compound has been identified in human blood as reported by (PMID: 31557052 ). 6-cyano-7-nitroquinoxaline-2,3-dione is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 6-Cyano-7-nitroquinoxaline-2,3-dione 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0250384 (6-Cyano-7-nitroquinoxaline-2,3-dione)


  Mrv1652309112109232D          

 17 18  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
   -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
    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
    2.8579   -0.0000    0.0000 O   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
    2.8579   -1.6500    0.0000 O   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
   -1.4289   -1.6500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  5  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 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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  5 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  3  0  0  0  0
M  CHG  2  13   1  15  -1
M  END
Download

3D MOL for HMDB0250384 (6-Cyano-7-nitroquinoxaline-2,3-dione)

HMDB0250384
     RDKit          3D
6-Cyano-7-nitroquinoxaline-2,3-dione
 21 22  0  0  0  0  0  0  0  0999 V2000
    3.5902   -1.3947    2.4215 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6953   -0.9943    1.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6062   -0.5108    0.9732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3153   -0.9290    1.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7570   -0.4945    0.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0036   -0.9437    0.6296 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0576   -0.5134   -0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2358   -0.9150    0.0762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8373    0.4049   -1.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8127    0.8201   -1.8335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5872    0.8498   -1.3457 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5253    0.4208   -0.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7592    0.8696   -0.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8248    0.4201   -0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1375    0.8813   -0.2840 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.9184    0.9865    0.6629 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5191    1.2062   -1.5489 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.1178   -1.6549    1.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1772   -1.6396    1.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4113    1.5432   -2.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9211    1.5874   -1.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14  3  1  0
 12  5  2  0
  4 18  1  0
  6 19  1  0
 11 20  1  0
 13 21  1  0
M  CHG  2  15   1  17  -1
M  END
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3D SDF for HMDB0250384 (6-Cyano-7-nitroquinoxaline-2,3-dione)


  Mrv1652309112109232D          

 17 18  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
   -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
    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
    2.8579   -0.0000    0.0000 O   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
    2.8579   -1.6500    0.0000 O   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
   -1.4289   -1.6500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  5  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 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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  5 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  3  0  0  0  0
M  CHG  2  13   1  15  -1
M  END
> <DATABASE_ID>
HMDB0250384

> <DATABASE_NAME>
hmdb

> <SMILES>
[O-][N+](=O)C1=CC2=C(NC(=O)C(=O)N2)C=C1C#N

> <INCHI_IDENTIFIER>
InChI=1S/C9H4N4O4/c10-3-4-1-5-6(2-7(4)13(16)17)12-9(15)8(14)11-5/h1-2H,(H,11,14)(H,12,15)

> <INCHI_KEY>
RPXVIAFEQBNEAX-UHFFFAOYSA-N

> <FORMULA>
C9H4N4O4

> <MOLECULAR_WEIGHT>
232.155

> <EXACT_MASS>
232.023254625

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
19.58530215983925

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-nitro-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carbonitrile

> <ALOGPS_LOGP>
0.23

> <JCHEM_LOGP>
0.42768678766666657

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.593724291427499

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.74778724982516

> <JCHEM_PKA_STRONGEST_BASIC>
-6.177261636607973

> <JCHEM_POLAR_SURFACE_AREA>
125.13

> <JCHEM_REFRACTIVITY>
56.977300000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
CNQX

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0250384 (6-Cyano-7-nitroquinoxaline-2,3-dione)

HMDB0250384
     RDKit          3D
6-Cyano-7-nitroquinoxaline-2,3-dione
 21 22  0  0  0  0  0  0  0  0999 V2000
    3.5902   -1.3947    2.4215 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6953   -0.9943    1.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6062   -0.5108    0.9732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3153   -0.9290    1.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7570   -0.4945    0.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0036   -0.9437    0.6296 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0576   -0.5134   -0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2358   -0.9150    0.0762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8373    0.4049   -1.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8127    0.8201   -1.8335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5872    0.8498   -1.3457 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5253    0.4208   -0.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7592    0.8696   -0.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8248    0.4201   -0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1375    0.8813   -0.2840 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.9184    0.9865    0.6629 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5191    1.2062   -1.5489 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.1178   -1.6549    1.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1772   -1.6396    1.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4113    1.5432   -2.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9211    1.5874   -1.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14  3  1  0
 12  5  2  0
  4 18  1  0
  6 19  1  0
 11 20  1  0
 13 21  1  0
M  CHG  2  15   1  17  -1
M  END
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PDB for HMDB0250384 (6-Cyano-7-nitroquinoxaline-2,3-dione)

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      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       2.667  -0.000   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0      -2.667  -3.080   0.000  0.00  0.00           N+1
HETATM   14  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O-1
HETATM   16  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      -4.001   0.770   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3   16                                                  
CONECT    3    2    4   13                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10    5                                                       
CONECT   13    3   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16    2   17                                                       
CONECT   17   16                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END
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3D PDB for HMDB0250384 (6-Cyano-7-nitroquinoxaline-2,3-dione)

COMPND    HMDB0250384
HETATM    1  N1  UNL     1       3.590  -1.395   2.422  1.00  0.00           N  
HETATM    2  C1  UNL     1       2.695  -0.994   1.782  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.606  -0.511   0.973  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.315  -0.929   1.154  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.757  -0.495   0.401  1.00  0.00           C  
HETATM    6  N2  UNL     1      -2.004  -0.944   0.630  1.00  0.00           N  
HETATM    7  C5  UNL     1      -3.058  -0.513  -0.114  1.00  0.00           C  
HETATM    8  O1  UNL     1      -4.236  -0.915   0.076  1.00  0.00           O  
HETATM    9  C6  UNL     1      -2.837   0.405  -1.124  1.00  0.00           C  
HETATM   10  O2  UNL     1      -3.813   0.820  -1.834  1.00  0.00           O  
HETATM   11  N3  UNL     1      -1.587   0.850  -1.346  1.00  0.00           N  
HETATM   12  C7  UNL     1      -0.525   0.421  -0.602  1.00  0.00           C  
HETATM   13  C8  UNL     1       0.759   0.870  -0.819  1.00  0.00           C  
HETATM   14  C9  UNL     1       1.825   0.420  -0.050  1.00  0.00           C  
HETATM   15  N4  UNL     1       3.138   0.881  -0.284  1.00  0.00           N1+
HETATM   16  O3  UNL     1       3.918   0.987   0.663  1.00  0.00           O  
HETATM   17  O4  UNL     1       3.519   1.206  -1.549  1.00  0.00           O1-
HETATM   18  H1  UNL     1       0.118  -1.655   1.946  1.00  0.00           H  
HETATM   19  H2  UNL     1      -2.177  -1.640   1.389  1.00  0.00           H  
HETATM   20  H3  UNL     1      -1.411   1.543  -2.105  1.00  0.00           H  
HETATM   21  H4  UNL     1       0.921   1.587  -1.610  1.00  0.00           H  
CONECT    1    2    2    2
CONECT    2    3
CONECT    3    4    4   14
CONECT    4    5   18
CONECT    5    6   12   12
CONECT    6    7   19
CONECT    7    8    8    9
CONECT    9   10   10   11
CONECT   11   12   20
CONECT   12   13
CONECT   13   14   14   21
CONECT   14   15
CONECT   15   16   16   17
END
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SMILES for HMDB0250384 (6-Cyano-7-nitroquinoxaline-2,3-dione)

[O-][N+](=O)C1=CC2=C(NC(=O)C(=O)N2)C=C1C#N
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INCHI for HMDB0250384 (6-Cyano-7-nitroquinoxaline-2,3-dione)

InChI=1S/C9H4N4O4/c10-3-4-1-5-6(2-7(4)13(16)17)12-9(15)8(14)11-5/h1-2H,(H,11,14)(H,12,15)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,4-Dihydro-2,3-dihydroxy-7-nitro-6-quinoxalinecarbonitrileHMDB
6 Cyano 2,3 dihydroxy 7 nitroquinoxalineHMDB
6 Cyano 7 nitroquinoxaline 2,3 dioneHMDB
6-Cyano-2,3-dihydroxy-7-nitroquinoxalineHMDB
6-Cyano-7-nitroquinoxaline-2,3-dioneKEGG
Chemical FormulaC9H4N4O4
Average Molecular Weight232.155
Monoisotopic Molecular Weight232.023254625
IUPAC Name7-nitro-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carbonitrile
Traditional NameCNQX
CAS Registry NumberNot Available
SMILES
[O-][N+](=O)C1=CC2=C(NC(=O)C(=O)N2)C=C1C#N
InChI Identifier
InChI=1S/C9H4N4O4/c10-3-4-1-5-6(2-7(4)13(16)17)12-9(15)8(14)11-5/h1-2H,(H,11,14)(H,12,15)
InChI KeyRPXVIAFEQBNEAX-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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazanaphthalenes
Sub ClassBenzodiazines
Direct ParentQuinoxalines
Alternative Parents
Substituents
  • Quinoxaline
  • Nitroaromatic compound
  • Pyrazine
  • Benzenoid
  • Heteroaromatic compound
  • Lactam
  • C-nitro compound
  • Organic nitro compound
  • Carbonitrile
  • Nitrile
  • Organic oxoazanium
  • Allyl-type 1,3-dipolar organic compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Azacycle
  • Organooxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP0.23ALOGPS
logP0.43ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)9.75ChemAxon
pKa (Strongest Basic)-6.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area125.13 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity56.98 m³·mol⁻¹ChemAxon
Polarizability19.59 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+144.95330932474
DeepCCS[M-H]-142.55730932474
DeepCCS[M-2H]-176.76130932474
DeepCCS[M+Na]+151.28230932474
AllCCS[M+H]+146.832859911
AllCCS[M+H-H2O]+142.832859911
AllCCS[M+NH4]+150.432859911
AllCCS[M+Na]+151.532859911
AllCCS[M-H]-145.232859911
AllCCS[M+Na-2H]-144.732859911
AllCCS[M+HCOO]-144.332859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202210.3978 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.44 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1138.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid351.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid103.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid204.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid66.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid303.2 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid425.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)108.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid752.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid338.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid989.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid263.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid312.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate530.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA315.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water176.7 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
6-Cyano-7-nitroquinoxaline-2,3-dione[O-][N+](=O)C1=CC2=C(NC(=O)C(=O)N2)C=C1C#N3204.7Standard polar33892256
6-Cyano-7-nitroquinoxaline-2,3-dione[O-][N+](=O)C1=CC2=C(NC(=O)C(=O)N2)C=C1C#N2373.2Standard non polar33892256
6-Cyano-7-nitroquinoxaline-2,3-dione[O-][N+](=O)C1=CC2=C(NC(=O)C(=O)N2)C=C1C#N2845.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
6-Cyano-7-nitroquinoxaline-2,3-dione,1TMS,isomer #1C[Si](C)(C)N1C(=O)C(=O)[NH]C2=CC([N+](=O)[O-])=C(C#N)C=C212410.3Semi standard non polar33892256
6-Cyano-7-nitroquinoxaline-2,3-dione,1TMS,isomer #1C[Si](C)(C)N1C(=O)C(=O)[NH]C2=CC([N+](=O)[O-])=C(C#N)C=C212275.7Standard non polar33892256
6-Cyano-7-nitroquinoxaline-2,3-dione,1TMS,isomer #1C[Si](C)(C)N1C(=O)C(=O)[NH]C2=CC([N+](=O)[O-])=C(C#N)C=C213500.1Standard polar33892256
6-Cyano-7-nitroquinoxaline-2,3-dione,1TMS,isomer #2C[Si](C)(C)N1C(=O)C(=O)[NH]C2=CC(C#N)=C([N+](=O)[O-])C=C212363.9Semi standard non polar33892256
6-Cyano-7-nitroquinoxaline-2,3-dione,1TMS,isomer #2C[Si](C)(C)N1C(=O)C(=O)[NH]C2=CC(C#N)=C([N+](=O)[O-])C=C212267.8Standard non polar33892256
6-Cyano-7-nitroquinoxaline-2,3-dione,1TMS,isomer #2C[Si](C)(C)N1C(=O)C(=O)[NH]C2=CC(C#N)=C([N+](=O)[O-])C=C213491.1Standard polar33892256
6-Cyano-7-nitroquinoxaline-2,3-dione,2TMS,isomer #1C[Si](C)(C)N1C(=O)C(=O)N([Si](C)(C)C)C2=CC([N+](=O)[O-])=C(C#N)C=C212548.0Semi standard non polar33892256
6-Cyano-7-nitroquinoxaline-2,3-dione,2TMS,isomer #1C[Si](C)(C)N1C(=O)C(=O)N([Si](C)(C)C)C2=CC([N+](=O)[O-])=C(C#N)C=C212433.8Standard non polar33892256
6-Cyano-7-nitroquinoxaline-2,3-dione,2TMS,isomer #1C[Si](C)(C)N1C(=O)C(=O)N([Si](C)(C)C)C2=CC([N+](=O)[O-])=C(C#N)C=C213099.3Standard polar33892256
6-Cyano-7-nitroquinoxaline-2,3-dione,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C(=O)C(=O)[NH]C2=CC([N+](=O)[O-])=C(C#N)C=C212583.8Semi standard non polar33892256
6-Cyano-7-nitroquinoxaline-2,3-dione,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C(=O)C(=O)[NH]C2=CC([N+](=O)[O-])=C(C#N)C=C212506.1Standard non polar33892256
6-Cyano-7-nitroquinoxaline-2,3-dione,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C(=O)C(=O)[NH]C2=CC([N+](=O)[O-])=C(C#N)C=C213469.3Standard polar33892256
6-Cyano-7-nitroquinoxaline-2,3-dione,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1C(=O)C(=O)[NH]C2=CC(C#N)=C([N+](=O)[O-])C=C212554.3Semi standard non polar33892256
6-Cyano-7-nitroquinoxaline-2,3-dione,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1C(=O)C(=O)[NH]C2=CC(C#N)=C([N+](=O)[O-])C=C212498.3Standard non polar33892256
6-Cyano-7-nitroquinoxaline-2,3-dione,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1C(=O)C(=O)[NH]C2=CC(C#N)=C([N+](=O)[O-])C=C213466.8Standard polar33892256
6-Cyano-7-nitroquinoxaline-2,3-dione,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C(=O)C(=O)N([Si](C)(C)C(C)(C)C)C2=CC([N+](=O)[O-])=C(C#N)C=C212866.8Semi standard non polar33892256
6-Cyano-7-nitroquinoxaline-2,3-dione,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C(=O)C(=O)N([Si](C)(C)C(C)(C)C)C2=CC([N+](=O)[O-])=C(C#N)C=C212887.4Standard non polar33892256
6-Cyano-7-nitroquinoxaline-2,3-dione,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C(=O)C(=O)N([Si](C)(C)C(C)(C)C)C2=CC([N+](=O)[O-])=C(C#N)C=C213138.6Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 6-Cyano-7-nitroquinoxaline-2,3-dione GC-MS (Non-derivatized) - 70eV, Positivesplash10-0uk9-2920000000-5ad143a4901681f5d1222021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Cyano-7-nitroquinoxaline-2,3-dione GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDC00001283
Chemspider ID2951930
KEGG Compound IDC13668
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCNQX
METLIN IDNot Available
PubChem Compound3721046
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]