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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 15:07:57 UTC

Update Date

2021-09-26 23:10:19 UTC

HMDB ID

HMDB0255485

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2,3-Dioxo-6-nitro-7-sulfamoylbenzo(f)quinoxaline

Description

2,3-dihydroxy-6-nitrobenzo[f]quinoxaline-7-sulfonamide, also known as NBQX, belongs to the class of organic compounds known as 1-naphthalene sulfonic acids and derivatives. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group (or a derivative thereof) at the 1-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring. 2,3-dihydroxy-6-nitrobenzo[f]quinoxaline-7-sulfonamide 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 ). 2,3-dioxo-6-nitro-7-sulfamoylbenzo(f)quinoxaline is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,3-Dioxo-6-nitro-7-sulfamoylbenzo(f)quinoxaline 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

HMDB0255485
     RDKit          3D
2,3-Dioxo-6-nitro-7-sulfamoylbenzo(f)quinoxaline
 31 33  0  0  0  0  0  0  0  0999 V2000
   -4.2885   -0.5130    0.9906 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3231   -0.0685   -0.3288 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.2511    1.0350   -0.9502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3736   -0.9841   -1.5408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8214    0.6987   -0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8032    2.1169   -0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6813    2.8567    0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5472    2.2106    0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5696    0.8610    0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5886    0.0721    0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5403   -1.2830   -0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5389   -2.2356   -0.0443 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.3648   -3.2353   -0.8246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6433   -2.3361    0.5983 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.7987   -1.8362   -0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9178   -1.0783   -0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1238   -1.6680   -0.1070 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2629   -0.9492   -0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3979   -1.4907   -0.1217 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1734    0.4148    0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2273    1.1227    0.0616 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9672    1.0314    0.0935 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8407    0.2764    0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1100   -1.1113    0.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5092    0.2829    1.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7607    2.6257   -0.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6896    3.9310    0.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4265    2.8241    0.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8033   -2.9250   -0.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2393   -2.6933   -0.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9920    2.0477    0.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 11 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 10  5  1  0
 23 16  2  0
 23  9  1  0
  1 24  1  0
  1 25  1  0
  6 26  1  0
  7 27  1  0
  8 28  1  0
 15 29  1  0
 17 30  1  0
 22 31  1  0
M  CHG  2  12   1  14  -1
M  END


  Mrv1533004241521272D          

 23 25  0  0  0  0            999 V2000
    0.3020   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -0.6336    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    0.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.0461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -0.2211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    0.0809    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.3020    0.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.7954    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6020   -1.3480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -2.7770    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  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  1 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  4 23  1  0  0  0  0
M  CHG  2  15   1  17  -1
M  END
> <DATABASE_ID>
HMDB0255485

> <DATABASE_NAME>
hmdb

> <SMILES>
NS(=O)(=O)C1=CC=CC2=C3NC(=O)C(=O)NC3=CC(=C12)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H8N4O6S/c13-23(21,22)8-3-1-2-5-9(8)7(16(19)20)4-6-10(5)15-12(18)11(17)14-6/h1-4H,(H,14,17)(H,15,18)(H2,13,21,22)

> <INCHI_KEY>
UQNAFPHGVPVTAL-UHFFFAOYSA-N

> <FORMULA>
C12H8N4O6S

> <MOLECULAR_WEIGHT>
336.28

> <EXACT_MASS>
336.016455168

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
29.497149958954715

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-nitro-2,3-dioxo-1H,2H,3H,4H-benzo[f]quinoxaline-7-sulfonamide

> <ALOGPS_LOGP>
0.57

> <JCHEM_LOGP>
0.16709812566666699

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.872045383925723

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.243880840176

> <JCHEM_PKA_STRONGEST_BASIC>
-6.191403049850734

> <JCHEM_POLAR_SURFACE_AREA>
161.5

> <JCHEM_REFRACTIVITY>
79.86379999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
NBQX

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255485
     RDKit          3D
2,3-Dioxo-6-nitro-7-sulfamoylbenzo(f)quinoxaline
 31 33  0  0  0  0  0  0  0  0999 V2000
   -4.2885   -0.5130    0.9906 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3231   -0.0685   -0.3288 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.2511    1.0350   -0.9502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3736   -0.9841   -1.5408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8214    0.6987   -0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8032    2.1169   -0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6813    2.8567    0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5472    2.2106    0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5696    0.8610    0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5886    0.0721    0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5403   -1.2830   -0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5389   -2.2356   -0.0443 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.3648   -3.2353   -0.8246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6433   -2.3361    0.5983 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.7987   -1.8362   -0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9178   -1.0783   -0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1238   -1.6680   -0.1070 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2629   -0.9492   -0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3979   -1.4907   -0.1217 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1734    0.4148    0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2273    1.1227    0.0616 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9672    1.0314    0.0935 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8407    0.2764    0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1100   -1.1113    0.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5092    0.2829    1.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7607    2.6257   -0.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6896    3.9310    0.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4265    2.8241    0.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8033   -2.9250   -0.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2393   -2.6933   -0.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9920    2.0477    0.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 11 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 10  5  1  0
 23 16  2  0
 23  9  1  0
  1 24  1  0
  1 25  1  0
  6 26  1  0
  7 27  1  0
  8 28  1  0
 15 29  1  0
 17 30  1  0
 22 31  1  0
M  CHG  2  12   1  14  -1
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       0.564  -5.184   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.104  -5.184   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.874  -3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.414  -3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.184  -2.516   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.414  -1.183   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.874  -1.183   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.104  -2.516   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.564  -2.516   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.206  -3.850   0.000  0.00  0.00           C+0
HETATM   11  S   UNK     0      -0.206  -1.183   0.000  0.00  0.00           S+0
HETATM   12  O   UNK     0      -0.976   0.151   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -1.540  -1.953   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0       1.127  -0.413   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0       2.104   0.151   0.000  0.00  0.00           N+1
HETATM   16  O   UNK     0       0.564   0.151   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       2.874   1.485   0.000  0.00  0.00           O-1
HETATM   18  N   UNK     0       6.724  -2.516   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       7.494  -3.850   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.034  -3.850   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.724  -5.184   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.494  -6.517   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0       5.184  -5.184   0.000  0.00  0.00           N+0
CONECT    1    2   10                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   23                                                  
CONECT    5    4    6   18                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   15                                                  
CONECT    8    7    3    9                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9    1                                                       
CONECT   11    9   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11                                                            
CONECT   15    7   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18    5   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21    4                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

COMPND    HMDB0255485
HETATM    1  N1  UNL     1      -4.289  -0.513   0.991  1.00  0.00           N  
HETATM    2  S1  UNL     1      -3.323  -0.068  -0.329  1.00  0.00           S  
HETATM    3  O1  UNL     1      -4.251   1.035  -0.950  1.00  0.00           O  
HETATM    4  O2  UNL     1      -3.374  -0.984  -1.541  1.00  0.00           O  
HETATM    5  C1  UNL     1      -1.821   0.699  -0.067  1.00  0.00           C  
HETATM    6  C2  UNL     1      -1.803   2.117  -0.057  1.00  0.00           C  
HETATM    7  C3  UNL     1      -0.681   2.857   0.021  1.00  0.00           C  
HETATM    8  C4  UNL     1       0.547   2.211   0.094  1.00  0.00           C  
HETATM    9  C5  UNL     1       0.570   0.861   0.090  1.00  0.00           C  
HETATM   10  C6  UNL     1      -0.589   0.072   0.020  1.00  0.00           C  
HETATM   11  C7  UNL     1      -0.540  -1.283  -0.062  1.00  0.00           C  
HETATM   12  N2  UNL     1      -1.539  -2.236  -0.044  1.00  0.00           N1+
HETATM   13  O3  UNL     1      -1.365  -3.235  -0.825  1.00  0.00           O  
HETATM   14  O4  UNL     1      -2.643  -2.336   0.598  1.00  0.00           O1-
HETATM   15  C8  UNL     1       0.799  -1.836  -0.101  1.00  0.00           C  
HETATM   16  C9  UNL     1       1.918  -1.078  -0.044  1.00  0.00           C  
HETATM   17  N3  UNL     1       3.124  -1.668  -0.107  1.00  0.00           N  
HETATM   18  C10 UNL     1       4.263  -0.949  -0.073  1.00  0.00           C  
HETATM   19  O5  UNL     1       5.398  -1.491  -0.122  1.00  0.00           O  
HETATM   20  C11 UNL     1       4.173   0.415   0.029  1.00  0.00           C  
HETATM   21  O6  UNL     1       5.227   1.123   0.062  1.00  0.00           O  
HETATM   22  N4  UNL     1       2.967   1.031   0.094  1.00  0.00           N  
HETATM   23  C12 UNL     1       1.841   0.276   0.056  1.00  0.00           C  
HETATM   24  H1  UNL     1      -5.110  -1.111   0.745  1.00  0.00           H  
HETATM   25  H2  UNL     1      -4.509   0.283   1.638  1.00  0.00           H  
HETATM   26  H3  UNL     1      -2.761   2.626  -0.112  1.00  0.00           H  
HETATM   27  H4  UNL     1      -0.690   3.931   0.028  1.00  0.00           H  
HETATM   28  H5  UNL     1       1.426   2.824   0.144  1.00  0.00           H  
HETATM   29  H6  UNL     1       0.803  -2.925  -0.161  1.00  0.00           H  
HETATM   30  H7  UNL     1       3.239  -2.693  -0.182  1.00  0.00           H  
HETATM   31  H8  UNL     1       2.992   2.048   0.167  1.00  0.00           H  
CONECT    1    2   24   25
CONECT    2    3    3    4    4
CONECT    2    5
CONECT    5    6    6   10
CONECT    6    7   26
CONECT    7    8    8   27
CONECT    8    9   28
CONECT    9   10   10   23
CONECT   10   11
CONECT   11   12   15   15
CONECT   12   13   13   14
CONECT   15   16   29
CONECT   16   17   23   23
CONECT   17   18   30
CONECT   18   19   19   20
CONECT   20   21   21   22
CONECT   22   23   31
END

HMDB0255485
     RDKit          3D
2,3-Dioxo-6-nitro-7-sulfamoylbenzo(f)quinoxaline
 31 33  0  0  0  0  0  0  0  0999 V2000
   -4.2885   -0.5130    0.9906 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3231   -0.0685   -0.3288 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.2511    1.0350   -0.9502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3736   -0.9841   -1.5408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8214    0.6987   -0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8032    2.1169   -0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6813    2.8567    0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5472    2.2106    0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5696    0.8610    0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5886    0.0721    0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5403   -1.2830   -0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5389   -2.2356   -0.0443 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.3648   -3.2353   -0.8246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6433   -2.3361    0.5983 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.7987   -1.8362   -0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9178   -1.0783   -0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1238   -1.6680   -0.1070 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2629   -0.9492   -0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3979   -1.4907   -0.1217 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1734    0.4148    0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2273    1.1227    0.0616 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9672    1.0314    0.0935 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8407    0.2764    0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1100   -1.1113    0.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5092    0.2829    1.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7607    2.6257   -0.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6896    3.9310    0.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4265    2.8241    0.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8033   -2.9250   -0.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2393   -2.6933   -0.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9920    2.0477    0.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 11 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 10  5  1  0
 23 16  2  0
 23  9  1  0
  1 24  1  0
  1 25  1  0
  6 26  1  0
  7 27  1  0
  8 28  1  0
 15 29  1  0
 17 30  1  0
 22 31  1  0
M  CHG  2  12   1  14  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
NBQX	Kegg
2,3-Dihydroxy-6-nitrobenzo[F]quinoxaline-7-sulphonamide	Generator
2,3-Dioxo-6-nitro-7-sulfamoylbenzo(F)quinoxaline	MeSH
2,3-Dihydroxy-6-nitro-7-sulfamoyl-benzo(F)quinoxaline	MeSH
6-Nitro-7-sulfamoylbenzo(F)quinoxaline-2,3-dione	MeSH

Chemical Formula

C₁₂H₈N₄O₆S

Average Molecular Weight

336.28

Monoisotopic Molecular Weight

336.016455168

IUPAC Name

6-nitro-2,3-dioxo-1H,2H,3H,4H-benzo[f]quinoxaline-7-sulfonamide

Traditional Name

NBQX

CAS Registry Number

Not Available

SMILES

NS(=O)(=O)C1=CC=CC2=C3NC(=O)C(=O)NC3=CC(=C12)[N+]([O-])=O

InChI Identifier

InChI=1S/C12H8N4O6S/c13-23(21,22)8-3-1-2-5-9(8)7(16(19)20)4-6-10(5)15-12(18)11(17)14-6/h1-4H,(H,14,17)(H,15,18)(H2,13,21,22)

InChI Key

UQNAFPHGVPVTAL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-naphthalene sulfonic acids and derivatives. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group (or a derivative thereof) at the 1-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Naphthalene sulfonic acids and derivatives

Direct Parent

1-naphthalene sulfonic acids and derivatives

Alternative Parents

Substituents

1-naphthalene sulfonamide
Naphthalene sulfonamide
1-naphthalene sulfonic acid or derivatives
1-nitronaphthalene
Diazanaphthalene
Quinoxaline
Nitroaromatic compound
Pyrazine
Organosulfonic acid amide
Heteroaromatic compound
Aminosulfonyl compound
Sulfonyl
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Organic nitro compound
C-nitro compound
Lactam
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Azacycle
Organic oxoazanium
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

sulfonic acid derivative (CHEBI:31073 )
naphthalenes (CHEBI:31073 )

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	0.57	ALOGPS
logP	0.17	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	9.24	ChemAxon
pKa (Strongest Basic)	-6.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	161.5 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	79.86 m³·mol⁻¹	ChemAxon
Polarizability	29.5 Å³	ChemAxon
Number of Rings	3	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-2H]-	197.472	30932474
DeepCCS	[M+Na]+	173.037	30932474
AllCCS	[M+H]+	169.8	32859911
AllCCS	[M+H-H2O]+	166.6	32859911
AllCCS	[M+NH4]+	172.8	32859911
AllCCS	[M+Na]+	173.7	32859911
AllCCS	[M-H]-	165.6	32859911
AllCCS	[M+Na-2H]-	164.8	32859911
AllCCS	[M+HCOO]-	164.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,3-Dioxo-6-nitro-7-sulfamoylbenzo(f)quinoxaline	NS(=O)(=O)C1=CC=CC2=C3NC(=O)C(=O)NC3=CC(=C12)[N+]([O-])=O	4557.7	Standard polar	33892256
2,3-Dioxo-6-nitro-7-sulfamoylbenzo(f)quinoxaline	NS(=O)(=O)C1=CC=CC2=C3NC(=O)C(=O)NC3=CC(=C12)[N+]([O-])=O	2921.0	Standard non polar	33892256
2,3-Dioxo-6-nitro-7-sulfamoylbenzo(f)quinoxaline	NS(=O)(=O)C1=CC=CC2=C3NC(=O)C(=O)NC3=CC(=C12)[N+]([O-])=O	3906.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2,3-Dioxo-6-nitro-7-sulfamoylbenzo(f)quinoxaline,1TMS,isomer #1	C[Si](C)(C)NS(=O)(=O)C1=CC=CC2=C1C([N+](=O)[O-])=CC1=C2[NH]C(=O)C(=O)[NH]1	3092.0	Semi standard non polar	33892256
2,3-Dioxo-6-nitro-7-sulfamoylbenzo(f)quinoxaline,1TMS,isomer #1	C[Si](C)(C)NS(=O)(=O)C1=CC=CC2=C1C([N+](=O)[O-])=CC1=C2[NH]C(=O)C(=O)[NH]1	3165.8	Standard non polar	33892256
2,3-Dioxo-6-nitro-7-sulfamoylbenzo(f)quinoxaline,1TMS,isomer #1	C[Si](C)(C)NS(=O)(=O)C1=CC=CC2=C1C([N+](=O)[O-])=CC1=C2[NH]C(=O)C(=O)[NH]1	4790.2	Standard polar	33892256
2,3-Dioxo-6-nitro-7-sulfamoylbenzo(f)quinoxaline,1TMS,isomer #2	C[Si](C)(C)N1C(=O)C(=O)[NH]C2=CC([N+](=O)[O-])=C3C(S(N)(=O)=O)=CC=CC3=C21	3170.0	Semi standard non polar	33892256
2,3-Dioxo-6-nitro-7-sulfamoylbenzo(f)quinoxaline,1TMS,isomer #2	C[Si](C)(C)N1C(=O)C(=O)[NH]C2=CC([N+](=O)[O-])=C3C(S(N)(=O)=O)=CC=CC3=C21	3236.1	Standard non polar	33892256
2,3-Dioxo-6-nitro-7-sulfamoylbenzo(f)quinoxaline,1TMS,isomer #2	C[Si](C)(C)N1C(=O)C(=O)[NH]C2=CC([N+](=O)[O-])=C3C(S(N)(=O)=O)=CC=CC3=C21	5451.5	Standard polar	33892256
2,3-Dioxo-6-nitro-7-sulfamoylbenzo(f)quinoxaline,1TMS,isomer #3	C[Si](C)(C)N1C(=O)C(=O)[NH]C2=C3C=CC=C(S(N)(=O)=O)C3=C([N+](=O)[O-])C=C21	3161.6	Semi standard non polar	33892256
2,3-Dioxo-6-nitro-7-sulfamoylbenzo(f)quinoxaline,1TMS,isomer #3	C[Si](C)(C)N1C(=O)C(=O)[NH]C2=C3C=CC=C(S(N)(=O)=O)C3=C([N+](=O)[O-])C=C21	3226.0	Standard non polar	33892256
2,3-Dioxo-6-nitro-7-sulfamoylbenzo(f)quinoxaline,1TMS,isomer #3	C[Si](C)(C)N1C(=O)C(=O)[NH]C2=C3C=CC=C(S(N)(=O)=O)C3=C([N+](=O)[O-])C=C21	5476.6	Standard polar	33892256
2,3-Dioxo-6-nitro-7-sulfamoylbenzo(f)quinoxaline,2TMS,isomer #1	C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=CC=CC2=C1C([N+](=O)[O-])=CC1=C2[NH]C(=O)C(=O)[NH]1	3021.5	Semi standard non polar	33892256
2,3-Dioxo-6-nitro-7-sulfamoylbenzo(f)quinoxaline,2TMS,isomer #1	C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=CC=CC2=C1C([N+](=O)[O-])=CC1=C2[NH]C(=O)C(=O)[NH]1	3314.2	Standard non polar	33892256
2,3-Dioxo-6-nitro-7-sulfamoylbenzo(f)quinoxaline,2TMS,isomer #1	C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=CC=CC2=C1C([N+](=O)[O-])=CC1=C2[NH]C(=O)C(=O)[NH]1	4528.9	Standard polar	33892256
2,3-Dioxo-6-nitro-7-sulfamoylbenzo(f)quinoxaline,2TMS,isomer #2	C[Si](C)(C)NS(=O)(=O)C1=CC=CC2=C1C([N+](=O)[O-])=CC1=C2[NH]C(=O)C(=O)N1[Si](C)(C)C	3095.0	Semi standard non polar	33892256
2,3-Dioxo-6-nitro-7-sulfamoylbenzo(f)quinoxaline,2TMS,isomer #2	C[Si](C)(C)NS(=O)(=O)C1=CC=CC2=C1C([N+](=O)[O-])=CC1=C2[NH]C(=O)C(=O)N1[Si](C)(C)C	3291.3	Standard non polar	33892256
2,3-Dioxo-6-nitro-7-sulfamoylbenzo(f)quinoxaline,2TMS,isomer #2	C[Si](C)(C)NS(=O)(=O)C1=CC=CC2=C1C([N+](=O)[O-])=CC1=C2[NH]C(=O)C(=O)N1[Si](C)(C)C	4346.5	Standard polar	33892256
2,3-Dioxo-6-nitro-7-sulfamoylbenzo(f)quinoxaline,2TMS,isomer #3	C[Si](C)(C)NS(=O)(=O)C1=CC=CC2=C1C([N+](=O)[O-])=CC1=C2N([Si](C)(C)C)C(=O)C(=O)[NH]1	3108.0	Semi standard non polar	33892256
2,3-Dioxo-6-nitro-7-sulfamoylbenzo(f)quinoxaline,2TMS,isomer #3	C[Si](C)(C)NS(=O)(=O)C1=CC=CC2=C1C([N+](=O)[O-])=CC1=C2N([Si](C)(C)C)C(=O)C(=O)[NH]1	3291.7	Standard non polar	33892256
2,3-Dioxo-6-nitro-7-sulfamoylbenzo(f)quinoxaline,2TMS,isomer #3	C[Si](C)(C)NS(=O)(=O)C1=CC=CC2=C1C([N+](=O)[O-])=CC1=C2N([Si](C)(C)C)C(=O)C(=O)[NH]1	4330.5	Standard polar	33892256
2,3-Dioxo-6-nitro-7-sulfamoylbenzo(f)quinoxaline,2TMS,isomer #4	C[Si](C)(C)N1C(=O)C(=O)N([Si](C)(C)C)C2=C3C=CC=C(S(N)(=O)=O)C3=C([N+](=O)[O-])C=C21	3262.8	Semi standard non polar	33892256
2,3-Dioxo-6-nitro-7-sulfamoylbenzo(f)quinoxaline,2TMS,isomer #4	C[Si](C)(C)N1C(=O)C(=O)N([Si](C)(C)C)C2=C3C=CC=C(S(N)(=O)=O)C3=C([N+](=O)[O-])C=C21	3296.7	Standard non polar	33892256
2,3-Dioxo-6-nitro-7-sulfamoylbenzo(f)quinoxaline,2TMS,isomer #4	C[Si](C)(C)N1C(=O)C(=O)N([Si](C)(C)C)C2=C3C=CC=C(S(N)(=O)=O)C3=C([N+](=O)[O-])C=C21	5071.0	Standard polar	33892256
2,3-Dioxo-6-nitro-7-sulfamoylbenzo(f)quinoxaline,3TMS,isomer #1	C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=CC=CC2=C1C([N+](=O)[O-])=CC1=C2[NH]C(=O)C(=O)N1[Si](C)(C)C	3103.9	Semi standard non polar	33892256
2,3-Dioxo-6-nitro-7-sulfamoylbenzo(f)quinoxaline,3TMS,isomer #1	C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=CC=CC2=C1C([N+](=O)[O-])=CC1=C2[NH]C(=O)C(=O)N1[Si](C)(C)C	3455.3	Standard non polar	33892256
2,3-Dioxo-6-nitro-7-sulfamoylbenzo(f)quinoxaline,3TMS,isomer #1	C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=CC=CC2=C1C([N+](=O)[O-])=CC1=C2[NH]C(=O)C(=O)N1[Si](C)(C)C	4156.3	Standard polar	33892256
2,3-Dioxo-6-nitro-7-sulfamoylbenzo(f)quinoxaline,3TMS,isomer #2	C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=CC=CC2=C1C([N+](=O)[O-])=CC1=C2N([Si](C)(C)C)C(=O)C(=O)[NH]1	3116.0	Semi standard non polar	33892256
2,3-Dioxo-6-nitro-7-sulfamoylbenzo(f)quinoxaline,3TMS,isomer #2	C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=CC=CC2=C1C([N+](=O)[O-])=CC1=C2N([Si](C)(C)C)C(=O)C(=O)[NH]1	3450.8	Standard non polar	33892256
2,3-Dioxo-6-nitro-7-sulfamoylbenzo(f)quinoxaline,3TMS,isomer #2	C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=CC=CC2=C1C([N+](=O)[O-])=CC1=C2N([Si](C)(C)C)C(=O)C(=O)[NH]1	4144.0	Standard polar	33892256
2,3-Dioxo-6-nitro-7-sulfamoylbenzo(f)quinoxaline,3TMS,isomer #3	C[Si](C)(C)NS(=O)(=O)C1=CC=CC2=C1C([N+](=O)[O-])=CC1=C2N([Si](C)(C)C)C(=O)C(=O)N1[Si](C)(C)C	3193.2	Semi standard non polar	33892256
2,3-Dioxo-6-nitro-7-sulfamoylbenzo(f)quinoxaline,3TMS,isomer #3	C[Si](C)(C)NS(=O)(=O)C1=CC=CC2=C1C([N+](=O)[O-])=CC1=C2N([Si](C)(C)C)C(=O)C(=O)N1[Si](C)(C)C	3446.3	Standard non polar	33892256
2,3-Dioxo-6-nitro-7-sulfamoylbenzo(f)quinoxaline,3TMS,isomer #3	C[Si](C)(C)NS(=O)(=O)C1=CC=CC2=C1C([N+](=O)[O-])=CC1=C2N([Si](C)(C)C)C(=O)C(=O)N1[Si](C)(C)C	4017.1	Standard polar	33892256
2,3-Dioxo-6-nitro-7-sulfamoylbenzo(f)quinoxaline,4TMS,isomer #1	C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=CC=CC2=C1C([N+](=O)[O-])=CC1=C2N([Si](C)(C)C)C(=O)C(=O)N1[Si](C)(C)C	3224.6	Semi standard non polar	33892256
2,3-Dioxo-6-nitro-7-sulfamoylbenzo(f)quinoxaline,4TMS,isomer #1	C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=CC=CC2=C1C([N+](=O)[O-])=CC1=C2N([Si](C)(C)C)C(=O)C(=O)N1[Si](C)(C)C	3621.8	Standard non polar	33892256
2,3-Dioxo-6-nitro-7-sulfamoylbenzo(f)quinoxaline,4TMS,isomer #1	C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=CC=CC2=C1C([N+](=O)[O-])=CC1=C2N([Si](C)(C)C)C(=O)C(=O)N1[Si](C)(C)C	3908.1	Standard polar	33892256
2,3-Dioxo-6-nitro-7-sulfamoylbenzo(f)quinoxaline,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC=CC2=C1C([N+](=O)[O-])=CC1=C2[NH]C(=O)C(=O)[NH]1	3342.7	Semi standard non polar	33892256
2,3-Dioxo-6-nitro-7-sulfamoylbenzo(f)quinoxaline,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC=CC2=C1C([N+](=O)[O-])=CC1=C2[NH]C(=O)C(=O)[NH]1	3407.5	Standard non polar	33892256
2,3-Dioxo-6-nitro-7-sulfamoylbenzo(f)quinoxaline,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC=CC2=C1C([N+](=O)[O-])=CC1=C2[NH]C(=O)C(=O)[NH]1	4703.5	Standard polar	33892256
2,3-Dioxo-6-nitro-7-sulfamoylbenzo(f)quinoxaline,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C(=O)C(=O)[NH]C2=CC([N+](=O)[O-])=C3C(S(N)(=O)=O)=CC=CC3=C21	3438.9	Semi standard non polar	33892256
2,3-Dioxo-6-nitro-7-sulfamoylbenzo(f)quinoxaline,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C(=O)C(=O)[NH]C2=CC([N+](=O)[O-])=C3C(S(N)(=O)=O)=CC=CC3=C21	3447.0	Standard non polar	33892256
2,3-Dioxo-6-nitro-7-sulfamoylbenzo(f)quinoxaline,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C(=O)C(=O)[NH]C2=CC([N+](=O)[O-])=C3C(S(N)(=O)=O)=CC=CC3=C21	5311.1	Standard polar	33892256
2,3-Dioxo-6-nitro-7-sulfamoylbenzo(f)quinoxaline,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(=O)C(=O)[NH]C2=C3C=CC=C(S(N)(=O)=O)C3=C([N+](=O)[O-])C=C21	3414.9	Semi standard non polar	33892256
2,3-Dioxo-6-nitro-7-sulfamoylbenzo(f)quinoxaline,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(=O)C(=O)[NH]C2=C3C=CC=C(S(N)(=O)=O)C3=C([N+](=O)[O-])C=C21	3436.0	Standard non polar	33892256
2,3-Dioxo-6-nitro-7-sulfamoylbenzo(f)quinoxaline,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(=O)C(=O)[NH]C2=C3C=CC=C(S(N)(=O)=O)C3=C([N+](=O)[O-])C=C21	5329.9	Standard polar	33892256
2,3-Dioxo-6-nitro-7-sulfamoylbenzo(f)quinoxaline,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=CC2=C1C([N+](=O)[O-])=CC1=C2[NH]C(=O)C(=O)[NH]1	3544.3	Semi standard non polar	33892256
2,3-Dioxo-6-nitro-7-sulfamoylbenzo(f)quinoxaline,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=CC2=C1C([N+](=O)[O-])=CC1=C2[NH]C(=O)C(=O)[NH]1	3774.4	Standard non polar	33892256
2,3-Dioxo-6-nitro-7-sulfamoylbenzo(f)quinoxaline,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=CC2=C1C([N+](=O)[O-])=CC1=C2[NH]C(=O)C(=O)[NH]1	4413.9	Standard polar	33892256
2,3-Dioxo-6-nitro-7-sulfamoylbenzo(f)quinoxaline,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC=CC2=C1C([N+](=O)[O-])=CC1=C2[NH]C(=O)C(=O)N1[Si](C)(C)C(C)(C)C	3579.8	Semi standard non polar	33892256
2,3-Dioxo-6-nitro-7-sulfamoylbenzo(f)quinoxaline,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC=CC2=C1C([N+](=O)[O-])=CC1=C2[NH]C(=O)C(=O)N1[Si](C)(C)C(C)(C)C	3779.6	Standard non polar	33892256
2,3-Dioxo-6-nitro-7-sulfamoylbenzo(f)quinoxaline,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC=CC2=C1C([N+](=O)[O-])=CC1=C2[NH]C(=O)C(=O)N1[Si](C)(C)C(C)(C)C	4257.6	Standard polar	33892256
2,3-Dioxo-6-nitro-7-sulfamoylbenzo(f)quinoxaline,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC=CC2=C1C([N+](=O)[O-])=CC1=C2N([Si](C)(C)C(C)(C)C)C(=O)C(=O)[NH]1	3588.8	Semi standard non polar	33892256
2,3-Dioxo-6-nitro-7-sulfamoylbenzo(f)quinoxaline,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC=CC2=C1C([N+](=O)[O-])=CC1=C2N([Si](C)(C)C(C)(C)C)C(=O)C(=O)[NH]1	3787.0	Standard non polar	33892256
2,3-Dioxo-6-nitro-7-sulfamoylbenzo(f)quinoxaline,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC=CC2=C1C([N+](=O)[O-])=CC1=C2N([Si](C)(C)C(C)(C)C)C(=O)C(=O)[NH]1	4227.7	Standard polar	33892256
2,3-Dioxo-6-nitro-7-sulfamoylbenzo(f)quinoxaline,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C(=O)C(=O)N([Si](C)(C)C(C)(C)C)C2=C3C=CC=C(S(N)(=O)=O)C3=C([N+](=O)[O-])C=C21	3644.0	Semi standard non polar	33892256
2,3-Dioxo-6-nitro-7-sulfamoylbenzo(f)quinoxaline,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C(=O)C(=O)N([Si](C)(C)C(C)(C)C)C2=C3C=CC=C(S(N)(=O)=O)C3=C([N+](=O)[O-])C=C21	3741.4	Standard non polar	33892256
2,3-Dioxo-6-nitro-7-sulfamoylbenzo(f)quinoxaline,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C(=O)C(=O)N([Si](C)(C)C(C)(C)C)C2=C3C=CC=C(S(N)(=O)=O)C3=C([N+](=O)[O-])C=C21	4882.4	Standard polar	33892256
2,3-Dioxo-6-nitro-7-sulfamoylbenzo(f)quinoxaline,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=CC2=C1C([N+](=O)[O-])=CC1=C2[NH]C(=O)C(=O)N1[Si](C)(C)C(C)(C)C	3799.0	Semi standard non polar	33892256
2,3-Dioxo-6-nitro-7-sulfamoylbenzo(f)quinoxaline,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=CC2=C1C([N+](=O)[O-])=CC1=C2[NH]C(=O)C(=O)N1[Si](C)(C)C(C)(C)C	4170.4	Standard non polar	33892256
2,3-Dioxo-6-nitro-7-sulfamoylbenzo(f)quinoxaline,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=CC2=C1C([N+](=O)[O-])=CC1=C2[NH]C(=O)C(=O)N1[Si](C)(C)C(C)(C)C	4145.1	Standard polar	33892256
2,3-Dioxo-6-nitro-7-sulfamoylbenzo(f)quinoxaline,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=CC2=C1C([N+](=O)[O-])=CC1=C2N([Si](C)(C)C(C)(C)C)C(=O)C(=O)[NH]1	3789.8	Semi standard non polar	33892256
2,3-Dioxo-6-nitro-7-sulfamoylbenzo(f)quinoxaline,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=CC2=C1C([N+](=O)[O-])=CC1=C2N([Si](C)(C)C(C)(C)C)C(=O)C(=O)[NH]1	4173.9	Standard non polar	33892256
2,3-Dioxo-6-nitro-7-sulfamoylbenzo(f)quinoxaline,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=CC2=C1C([N+](=O)[O-])=CC1=C2N([Si](C)(C)C(C)(C)C)C(=O)C(=O)[NH]1	4107.9	Standard polar	33892256
2,3-Dioxo-6-nitro-7-sulfamoylbenzo(f)quinoxaline,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC=CC2=C1C([N+](=O)[O-])=CC1=C2N([Si](C)(C)C(C)(C)C)C(=O)C(=O)N1[Si](C)(C)C(C)(C)C	3789.8	Semi standard non polar	33892256
2,3-Dioxo-6-nitro-7-sulfamoylbenzo(f)quinoxaline,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC=CC2=C1C([N+](=O)[O-])=CC1=C2N([Si](C)(C)C(C)(C)C)C(=O)C(=O)N1[Si](C)(C)C(C)(C)C	4183.3	Standard non polar	33892256
2,3-Dioxo-6-nitro-7-sulfamoylbenzo(f)quinoxaline,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC=CC2=C1C([N+](=O)[O-])=CC1=C2N([Si](C)(C)C(C)(C)C)C(=O)C(=O)N1[Si](C)(C)C(C)(C)C	4046.9	Standard polar	33892256
2,3-Dioxo-6-nitro-7-sulfamoylbenzo(f)quinoxaline,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=CC2=C1C([N+](=O)[O-])=CC1=C2N([Si](C)(C)C(C)(C)C)C(=O)C(=O)N1[Si](C)(C)C(C)(C)C	4027.9	Semi standard non polar	33892256
2,3-Dioxo-6-nitro-7-sulfamoylbenzo(f)quinoxaline,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=CC2=C1C([N+](=O)[O-])=CC1=C2N([Si](C)(C)C(C)(C)C)C(=O)C(=O)N1[Si](C)(C)C(C)(C)C	4591.3	Standard non polar	33892256
2,3-Dioxo-6-nitro-7-sulfamoylbenzo(f)quinoxaline,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=CC2=C1C([N+](=O)[O-])=CC1=C2N([Si](C)(C)C(C)(C)C)C(=O)C(=O)N1[Si](C)(C)C(C)(C)C	3988.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Dioxo-6-nitro-7-sulfamoylbenzo(f)quinoxaline GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4l-0092000000-7e5b3b90d2d6ef782a72	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Dioxo-6-nitro-7-sulfamoylbenzo(f)quinoxaline GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

Not Available

KEGG Compound ID

C13667

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 2,3-Dioxo-6-nitro-7-sulfamoylbenzo(f)quinoxaline (HMDB0255485)

MOL for HMDB0255485 (2,3-Dioxo-6-nitro-7-sulfamoylbenzo(f)quinoxaline)

3D MOL for HMDB0255485 (2,3-Dioxo-6-nitro-7-sulfamoylbenzo(f)quinoxaline)

3D SDF for HMDB0255485 (2,3-Dioxo-6-nitro-7-sulfamoylbenzo(f)quinoxaline)

3D-SDF for HMDB0255485 (2,3-Dioxo-6-nitro-7-sulfamoylbenzo(f)quinoxaline)

PDB for HMDB0255485 (2,3-Dioxo-6-nitro-7-sulfamoylbenzo(f)quinoxaline)

3D PDB for HMDB0255485 (2,3-Dioxo-6-nitro-7-sulfamoylbenzo(f)quinoxaline)

SMILES for HMDB0255485 (2,3-Dioxo-6-nitro-7-sulfamoylbenzo(f)quinoxaline)

INCHI for HMDB0255485 (2,3-Dioxo-6-nitro-7-sulfamoylbenzo(f)quinoxaline)

Structure for HMDB0255485 (2,3-Dioxo-6-nitro-7-sulfamoylbenzo(f)quinoxaline)

3D Structure for HMDB0255485 (2,3-Dioxo-6-nitro-7-sulfamoylbenzo(f)quinoxaline)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra