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Showing metabocard for 6,7-Dinitro-1,4-dihydroquinoxaline-2,3-dione (HMDB0251552)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 08:55:01 UTC
Update Date2021-09-26 23:03:36 UTC
HMDB IDHMDB0251552
Secondary Accession NumbersNone
Metabolite Identification
Common Name6,7-Dinitro-1,4-dihydroquinoxaline-2,3-dione
DescriptionFG-9041 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. FG-9041 is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). 6,7-dinitro-1,4-dihydroquinoxaline-2,3-dione is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 6,7-Dinitro-1,4-dihydroquinoxaline-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 HMDB0251552 (6,7-Dinitro-1,4-dihydroquinoxaline-2,3-dione)


  Mrv1572004091616262D          

 18 19  0  0  0  0            999 V2000
   -0.3572   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.8250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.8250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0716    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18  2  1  0  0  0  0
M  CHG  4   7   1   9  -1  10   1  12  -1
M  END
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3D MOL for HMDB0251552 (6,7-Dinitro-1,4-dihydroquinoxaline-2,3-dione)

HMDB0251552
     RDKit          3D
6,7-Dinitro-1,4-dihydroquinoxaline-2,3-dione
 22 23  0  0  0  0  0  0  0  0999 V2000
    4.2879   -0.9724   -0.2551 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1512   -0.4543   -0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0505   -1.0448   -0.5110 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8168   -0.5404   -0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2933   -1.1690   -0.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5812   -0.6135   -0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664   -1.3391   -1.0781 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.5234   -2.6062   -1.1586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8505   -0.8757   -1.5011 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.7044    0.5312    0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9370    1.1347    0.4579 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.8868    1.1553   -0.2854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0843    1.7796    1.6831 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.5317    1.1401    0.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7126    0.6176    0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8406    1.2069    0.9281 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0612    0.7020    0.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1226    1.2063    1.1418 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1677   -1.9145   -1.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2282   -2.0848   -1.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6753    2.0496    1.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7515    2.0915    1.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17  2  1  0
 15  4  1  0
  3 19  1  0
  5 20  1  0
 14 21  1  0
 16 22  1  0
M  CHG  4   7   1   9  -1  11   1  13  -1
M  END
Download

3D SDF for HMDB0251552 (6,7-Dinitro-1,4-dihydroquinoxaline-2,3-dione)


  Mrv1572004091616262D          

 18 19  0  0  0  0            999 V2000
   -0.3572   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.8250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.8250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0716    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18  2  1  0  0  0  0
M  CHG  4   7   1   9  -1  10   1  12  -1
M  END
> <DATABASE_ID>
HMDB0251552

> <DATABASE_NAME>
hmdb

> <SMILES>
[O-][N+](=O)C1=C(C=C2NC(=O)C(=O)NC2=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H4N4O6/c13-7-8(14)10-4-2-6(12(17)18)5(11(15)16)1-3(4)9-7/h1-2H,(H,9,13)(H,10,14)

> <INCHI_KEY>
RWVIMCIPOAXUDG-UHFFFAOYSA-N

> <FORMULA>
C8H4N4O6

> <MOLECULAR_WEIGHT>
252.142

> <EXACT_MASS>
252.013083865

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
20.02389313990798

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,7-dinitro-1,2,3,4-tetrahydroquinoxaline-2,3-dione

> <ALOGPS_LOGP>
0.43

> <JCHEM_LOGP>
0.5115747886666666

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.895721155385065

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.529245802633358

> <JCHEM_PKA_STRONGEST_BASIC>
-6.210979305789252

> <JCHEM_POLAR_SURFACE_AREA>
144.48

> <JCHEM_REFRACTIVITY>
57.576200000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
DNQX

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0251552 (6,7-Dinitro-1,4-dihydroquinoxaline-2,3-dione)

HMDB0251552
     RDKit          3D
6,7-Dinitro-1,4-dihydroquinoxaline-2,3-dione
 22 23  0  0  0  0  0  0  0  0999 V2000
    4.2879   -0.9724   -0.2551 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1512   -0.4543   -0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0505   -1.0448   -0.5110 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8168   -0.5404   -0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2933   -1.1690   -0.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5812   -0.6135   -0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664   -1.3391   -1.0781 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.5234   -2.6062   -1.1586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8505   -0.8757   -1.5011 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.7044    0.5312    0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9370    1.1347    0.4579 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.8868    1.1553   -0.2854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0843    1.7796    1.6831 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.5317    1.1401    0.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7126    0.6176    0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8406    1.2069    0.9281 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0612    0.7020    0.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1226    1.2063    1.1418 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1677   -1.9145   -1.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2282   -2.0848   -1.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6753    2.0496    1.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7515    2.0915    1.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17  2  1  0
 15  4  1  0
  3 19  1  0
  5 20  1  0
 14 21  1  0
 16 22  1  0
M  CHG  4   7   1   9  -1  11   1  13  -1
M  END
Download

PDB for HMDB0251552 (6,7-Dinitro-1,4-dihydroquinoxaline-2,3-dione)

HEADER    PROTEIN                                 09-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-APR-16         0                                  
HETATM    1  C   UNK     0      -0.667  -1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.667  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.667   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.001   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -3.334  -1.540   0.000  0.00  0.00           N+1
HETATM    8  O   UNK     0      -4.668  -0.770   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -3.334  -3.080   0.000  0.00  0.00           O-1
HETATM   10  N   UNK     0      -3.334   1.540   0.000  0.00  0.00           N+1
HETATM   11  O   UNK     0      -4.668   0.770   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -3.334   3.080   0.000  0.00  0.00           O-1
HETATM   13  N   UNK     0       2.000   1.540   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       3.334   0.770   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.668   1.540   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.668  -1.540   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0       2.000  -1.540   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3   18                                                  
CONECT    3    2    4   13                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    5   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    3   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16    2                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END
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3D PDB for HMDB0251552 (6,7-Dinitro-1,4-dihydroquinoxaline-2,3-dione)

COMPND    HMDB0251552
HETATM    1  O1  UNL     1       4.288  -0.972  -0.255  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.151  -0.454  -0.026  1.00  0.00           C  
HETATM    3  N1  UNL     1       2.051  -1.045  -0.511  1.00  0.00           N  
HETATM    4  C2  UNL     1       0.817  -0.540  -0.300  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.293  -1.169  -0.804  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.581  -0.613  -0.559  1.00  0.00           C  
HETATM    7  N2  UNL     1      -2.666  -1.339  -1.078  1.00  0.00           N1+
HETATM    8  O2  UNL     1      -2.523  -2.606  -1.159  1.00  0.00           O  
HETATM    9  O3  UNL     1      -3.851  -0.876  -1.501  1.00  0.00           O1-
HETATM   10  C5  UNL     1      -1.704   0.531   0.167  1.00  0.00           C  
HETATM   11  N3  UNL     1      -2.937   1.135   0.458  1.00  0.00           N1+
HETATM   12  O4  UNL     1      -3.887   1.155  -0.285  1.00  0.00           O  
HETATM   13  O5  UNL     1      -3.084   1.780   1.683  1.00  0.00           O1-
HETATM   14  C6  UNL     1      -0.532   1.140   0.665  1.00  0.00           C  
HETATM   15  C7  UNL     1       0.713   0.618   0.439  1.00  0.00           C  
HETATM   16  N4  UNL     1       1.841   1.207   0.928  1.00  0.00           N  
HETATM   17  C8  UNL     1       3.061   0.702   0.714  1.00  0.00           C  
HETATM   18  O6  UNL     1       4.123   1.206   1.142  1.00  0.00           O  
HETATM   19  H1  UNL     1       2.168  -1.915  -1.065  1.00  0.00           H  
HETATM   20  H2  UNL     1      -0.228  -2.085  -1.388  1.00  0.00           H  
HETATM   21  H3  UNL     1      -0.675   2.050   1.237  1.00  0.00           H  
HETATM   22  H4  UNL     1       1.751   2.092   1.498  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   17
CONECT    3    4   19
CONECT    4    5    5   15
CONECT    5    6   20
CONECT    6    7   10   10
CONECT    7    8    8    9
CONECT   10   11   14
CONECT   11   12   12   13
CONECT   14   15   15   21
CONECT   15   16
CONECT   16   17   22
CONECT   17   18   18
END
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SMILES for HMDB0251552 (6,7-Dinitro-1,4-dihydroquinoxaline-2,3-dione)

[O-][N+](=O)C1=C(C=C2NC(=O)C(=O)NC2=C1)[N+]([O-])=O
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INCHI for HMDB0251552 (6,7-Dinitro-1,4-dihydroquinoxaline-2,3-dione)

InChI=1S/C8H4N4O6/c13-7-8(14)10-4-2-6(12(17)18)5(11(15)16)1-3(4)9-7/h1-2H,(H,9,13)(H,10,14)
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Synonyms
ValueSource
6,7-Dinitroquinoxaline-2,3-dioneMeSH
DNQXMeSH
Chemical FormulaC8H4N4O6
Average Molecular Weight252.142
Monoisotopic Molecular Weight252.013083865
IUPAC Name6,7-dinitro-1,2,3,4-tetrahydroquinoxaline-2,3-dione
Traditional NameDNQX
CAS Registry NumberNot Available
SMILES
[O-][N+](=O)C1=C(C=C2NC(=O)C(=O)NC2=C1)[N+]([O-])=O
InChI Identifier
InChI=1S/C8H4N4O6/c13-7-8(14)10-4-2-6(12(17)18)5(11(15)16)1-3(4)9-7/h1-2H,(H,9,13)(H,10,14)
InChI KeyRWVIMCIPOAXUDG-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
  • Organic oxoazanium
  • Azacycle
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
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
logP0.43ALOGPS
logP0.51ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)9.53ChemAxon
pKa (Strongest Basic)-6.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area144.48 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity57.58 m³·mol⁻¹ChemAxon
Polarizability20.02 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]+147.18130932474
DeepCCS[M-H]-144.82330932474
DeepCCS[M-2H]-177.73130932474
DeepCCS[M+Na]+153.52930932474
AllCCS[M+H]+149.732859911
AllCCS[M+H-H2O]+145.932859911
AllCCS[M+NH4]+153.232859911
AllCCS[M+Na]+154.232859911
AllCCS[M-H]-146.132859911
AllCCS[M+Na-2H]-145.432859911
AllCCS[M+HCOO]-144.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
6,7-Dinitro-1,4-dihydroquinoxaline-2,3-dione[O-][N+](=O)C1=C(C=C2NC(=O)C(=O)NC2=C1)[N+]([O-])=O3378.1Standard polar33892256
6,7-Dinitro-1,4-dihydroquinoxaline-2,3-dione[O-][N+](=O)C1=C(C=C2NC(=O)C(=O)NC2=C1)[N+]([O-])=O2422.1Standard non polar33892256
6,7-Dinitro-1,4-dihydroquinoxaline-2,3-dione[O-][N+](=O)C1=C(C=C2NC(=O)C(=O)NC2=C1)[N+]([O-])=O2930.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
6,7-Dinitro-1,4-dihydroquinoxaline-2,3-dione,1TMS,isomer #1C[Si](C)(C)N1C(=O)C(=O)[NH]C2=CC([N+](=O)[O-])=C([N+](=O)[O-])C=C212445.3Semi standard non polar33892256
6,7-Dinitro-1,4-dihydroquinoxaline-2,3-dione,1TMS,isomer #1C[Si](C)(C)N1C(=O)C(=O)[NH]C2=CC([N+](=O)[O-])=C([N+](=O)[O-])C=C212328.7Standard non polar33892256
6,7-Dinitro-1,4-dihydroquinoxaline-2,3-dione,1TMS,isomer #1C[Si](C)(C)N1C(=O)C(=O)[NH]C2=CC([N+](=O)[O-])=C([N+](=O)[O-])C=C213375.8Standard polar33892256
6,7-Dinitro-1,4-dihydroquinoxaline-2,3-dione,2TMS,isomer #1C[Si](C)(C)N1C(=O)C(=O)N([Si](C)(C)C)C2=CC([N+](=O)[O-])=C([N+](=O)[O-])C=C212587.2Semi standard non polar33892256
6,7-Dinitro-1,4-dihydroquinoxaline-2,3-dione,2TMS,isomer #1C[Si](C)(C)N1C(=O)C(=O)N([Si](C)(C)C)C2=CC([N+](=O)[O-])=C([N+](=O)[O-])C=C212507.5Standard non polar33892256
6,7-Dinitro-1,4-dihydroquinoxaline-2,3-dione,2TMS,isomer #1C[Si](C)(C)N1C(=O)C(=O)N([Si](C)(C)C)C2=CC([N+](=O)[O-])=C([N+](=O)[O-])C=C212975.8Standard polar33892256
6,7-Dinitro-1,4-dihydroquinoxaline-2,3-dione,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C(=O)C(=O)[NH]C2=CC([N+](=O)[O-])=C([N+](=O)[O-])C=C212621.8Semi standard non polar33892256
6,7-Dinitro-1,4-dihydroquinoxaline-2,3-dione,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C(=O)C(=O)[NH]C2=CC([N+](=O)[O-])=C([N+](=O)[O-])C=C212560.5Standard non polar33892256
6,7-Dinitro-1,4-dihydroquinoxaline-2,3-dione,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C(=O)C(=O)[NH]C2=CC([N+](=O)[O-])=C([N+](=O)[O-])C=C213356.3Standard polar33892256
6,7-Dinitro-1,4-dihydroquinoxaline-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([N+](=O)[O-])C=C212951.9Semi standard non polar33892256
6,7-Dinitro-1,4-dihydroquinoxaline-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([N+](=O)[O-])C=C212960.6Standard non polar33892256
6,7-Dinitro-1,4-dihydroquinoxaline-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([N+](=O)[O-])C=C213052.6Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 6,7-Dinitro-1,4-dihydroquinoxaline-2,3-dione GC-MS (Non-derivatized) - 70eV, Positivesplash10-0zir-3690000000-40b8e9ba78dcb1d56b632017-08-28Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6,7-Dinitro-1,4-dihydroquinoxaline-2,3-dione GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6,7-Dinitro-1,4-dihydroquinoxaline-2,3-dione 10V, Positive-QTOFsplash10-0udi-0090000000-5e9e8d621ad7ab564cdb2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6,7-Dinitro-1,4-dihydroquinoxaline-2,3-dione 20V, Positive-QTOFsplash10-000t-0090000000-1edc2220041f5175d0112017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6,7-Dinitro-1,4-dihydroquinoxaline-2,3-dione 40V, Positive-QTOFsplash10-008d-0960000000-00931075570886be9b982017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6,7-Dinitro-1,4-dihydroquinoxaline-2,3-dione 10V, Negative-QTOFsplash10-0udi-1090000000-460f0f2f0e63d44d19f92017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6,7-Dinitro-1,4-dihydroquinoxaline-2,3-dione 20V, Negative-QTOFsplash10-0udi-1090000000-e7b0bfe9bef6e7b509c92017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6,7-Dinitro-1,4-dihydroquinoxaline-2,3-dione 40V, Negative-QTOFsplash10-0006-9160000000-3f5f68a8f5724951dfc32017-07-26Wishart 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 IDDB03759
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3899541
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 ]