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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:53:57 UTC

Update Date

2022-03-07 02:53:36 UTC

HMDB ID

HMDB0033139

Secondary Accession Numbers

HMDB33139

Metabolite Identification

Common Name

Sulfaquinoxaline

Description

Sulfaquinoxaline 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 Sulfaquinoxaline.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0033139
     RDKit          3D
Sulfaquinoxaline
 33 35  0  0  0  0  0  0  0  0999 V2000
    4.4753    2.2708   -0.1669 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200    1.1960    0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9015   -0.1154   -0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0468   -1.1359    0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8686   -0.9084    0.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8190   -2.2390    1.3561 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.6578   -3.4625    1.6837 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1462   -1.8517    2.6453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3186   -2.6122    0.1279 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2811   -1.6879   -0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1758   -2.0422   -1.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0929   -1.1611   -1.7170 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1310    0.0666   -1.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0589    1.0046   -1.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1203    2.2614   -0.9902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2475    2.6362   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3101    1.6967    0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2489    0.4379   -0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3337   -0.4463    0.2520 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6038    0.4039    1.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4569    1.4277    0.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1495    3.0169   -0.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4443    2.3506    0.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8140   -0.3223   -0.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2511   -2.1818   -0.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2903   -3.5558   -0.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0884   -3.0398   -1.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7564    0.7160   -2.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8533    2.9955   -1.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2668    3.6250    0.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6264    2.0222    1.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7026    0.6414    1.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2431    2.4706    1.1546 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
  6  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  5 20  1  0
 20 21  2  0
 21  2  1  0
 19 10  1  0
 18 13  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  4 25  1  0
  9 26  1  0
 11 27  1  0
 14 28  1  0
 15 29  1  0
 16 30  1  0
 17 31  1  0
 20 32  1  0
 21 33  1  0
M  END


  Mrv0541 04041303042D          

 21 23  0  0  0  0            999 V2000
   -1.8857   -5.2446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6002   -5.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6002   -6.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8857   -6.8947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1712   -6.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1712   -5.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4568   -5.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4568   -6.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2577   -6.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2577   -5.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3147   -6.8946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0291   -6.4821    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7436   -6.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6166   -5.7677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4416   -7.1966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4581   -4.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1725   -5.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1725   -6.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4581   -6.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7436   -5.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8870   -4.8321    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
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  7 10  2  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  2  0  0  0  0
 19 13  2  0  0  0  0
 13 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033139

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=CC=C(C=C1)S(=O)(=O)NC1=NC2=C(C=CC=C2)N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H12N4O2S/c15-10-5-7-11(8-6-10)21(19,20)18-14-9-16-12-3-1-2-4-13(12)17-14/h1-9H,15H2,(H,17,18)

> <INCHI_KEY>
NHZLNPMOSADWGC-UHFFFAOYSA-N

> <FORMULA>
C14H12N4O2S

> <MOLECULAR_WEIGHT>
300.336

> <EXACT_MASS>
300.068096338

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
29.461052477127353

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-N-(quinoxalin-2-yl)benzene-1-sulfonamide

> <ALOGPS_LOGP>
1.24

> <JCHEM_LOGP>
1.5522752299999998

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.785258675401465

> <JCHEM_PKA_STRONGEST_BASIC>
2.130243000661184

> <JCHEM_POLAR_SURFACE_AREA>
97.97

> <JCHEM_REFRACTIVITY>
79.29650000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulfaquinoxaline

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033139
     RDKit          3D
Sulfaquinoxaline
 33 35  0  0  0  0  0  0  0  0999 V2000
    4.4753    2.2708   -0.1669 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200    1.1960    0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9015   -0.1154   -0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0468   -1.1359    0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8686   -0.9084    0.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8190   -2.2390    1.3561 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.6578   -3.4625    1.6837 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1462   -1.8517    2.6453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3186   -2.6122    0.1279 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2811   -1.6879   -0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1758   -2.0422   -1.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0929   -1.1611   -1.7170 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1310    0.0666   -1.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0589    1.0046   -1.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1203    2.2614   -0.9902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2475    2.6362   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3101    1.6967    0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2489    0.4379   -0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3337   -0.4463    0.2520 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6038    0.4039    1.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4569    1.4277    0.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1495    3.0169   -0.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4443    2.3506    0.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8140   -0.3223   -0.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2511   -2.1818   -0.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2903   -3.5558   -0.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0884   -3.0398   -1.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7564    0.7160   -2.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8533    2.9955   -1.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2668    3.6250    0.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6264    2.0222    1.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7026    0.6414    1.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2431    2.4706    1.1546 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
  6  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  5 20  1  0
 20 21  2  0
 21  2  1  0
 19 10  1  0
 18 13  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  4 25  1  0
  9 26  1  0
 11 27  1  0
 14 28  1  0
 15 29  1  0
 16 30  1  0
 17 31  1  0
 20 32  1  0
 21 33  1  0
M  END

HEADER    PROTEIN                                 04-APR-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-APR-13         0                                  
HETATM    1  N   UNK     0      -3.520  -9.790   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -4.854 -10.560   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.854 -12.100   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -3.520 -12.870   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -2.186 -12.100   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.186 -10.560   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.853  -9.790   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.853 -12.870   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.481 -12.100   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.481 -10.560   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -6.187 -12.870   0.000  0.00  0.00           N+0
HETATM   12  S   UNK     0      -7.521 -12.100   0.000  0.00  0.00           S+0
HETATM   13  C   UNK     0      -8.855 -11.330   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -6.751 -10.766   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -8.291 -13.434   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0     -10.188  -9.020   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -11.522  -9.790   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -11.522 -11.330   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -10.188 -12.100   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.855  -9.790   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0     -12.856  -9.020   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    7                                                       
CONECT   11    3   12                                                       
CONECT   12   11   13   14   15                                             
CONECT   13   12   19   20                                                  
CONECT   14   12                                                            
CONECT   15   12                                                            
CONECT   16   17   20                                                       
CONECT   17   16   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   13   18                                                       
CONECT   20   13   16                                                       
CONECT   21   17                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   46    0
END

COMPND    HMDB0033139
HETATM    1  N1  UNL     1       4.475   2.271  -0.167  1.00  0.00           N  
HETATM    2  C1  UNL     1       3.620   1.196   0.185  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.901  -0.115  -0.154  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.047  -1.136   0.206  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.869  -0.908   0.919  1.00  0.00           C  
HETATM    6  S1  UNL     1       0.819  -2.239   1.356  1.00  0.00           S  
HETATM    7  O1  UNL     1       1.658  -3.462   1.684  1.00  0.00           O  
HETATM    8  O2  UNL     1       0.146  -1.852   2.645  1.00  0.00           O  
HETATM    9  N2  UNL     1      -0.319  -2.612   0.128  1.00  0.00           N  
HETATM   10  C5  UNL     1      -1.281  -1.688  -0.306  1.00  0.00           C  
HETATM   11  C6  UNL     1      -2.176  -2.042  -1.303  1.00  0.00           C  
HETATM   12  N3  UNL     1      -3.093  -1.161  -1.717  1.00  0.00           N  
HETATM   13  C7  UNL     1      -3.131   0.067  -1.152  1.00  0.00           C  
HETATM   14  C8  UNL     1      -4.059   1.005  -1.548  1.00  0.00           C  
HETATM   15  C9  UNL     1      -4.120   2.261  -0.990  1.00  0.00           C  
HETATM   16  C10 UNL     1      -3.248   2.636  -0.003  1.00  0.00           C  
HETATM   17  C11 UNL     1      -2.310   1.697   0.400  1.00  0.00           C  
HETATM   18  C12 UNL     1      -2.249   0.438  -0.159  1.00  0.00           C  
HETATM   19  N4  UNL     1      -1.334  -0.446   0.252  1.00  0.00           N  
HETATM   20  C13 UNL     1       1.604   0.404   1.249  1.00  0.00           C  
HETATM   21  C14 UNL     1       2.457   1.428   0.891  1.00  0.00           C  
HETATM   22  H1  UNL     1       4.149   3.017  -0.815  1.00  0.00           H  
HETATM   23  H2  UNL     1       5.444   2.351   0.205  1.00  0.00           H  
HETATM   24  H3  UNL     1       4.814  -0.322  -0.710  1.00  0.00           H  
HETATM   25  H4  UNL     1       3.251  -2.182  -0.053  1.00  0.00           H  
HETATM   26  H5  UNL     1      -0.290  -3.556  -0.306  1.00  0.00           H  
HETATM   27  H6  UNL     1      -2.088  -3.040  -1.710  1.00  0.00           H  
HETATM   28  H7  UNL     1      -4.756   0.716  -2.331  1.00  0.00           H  
HETATM   29  H8  UNL     1      -4.853   2.996  -1.306  1.00  0.00           H  
HETATM   30  H9  UNL     1      -3.267   3.625   0.462  1.00  0.00           H  
HETATM   31  H10 UNL     1      -1.626   2.022   1.189  1.00  0.00           H  
HETATM   32  H11 UNL     1       0.703   0.641   1.807  1.00  0.00           H  
HETATM   33  H12 UNL     1       2.243   2.471   1.155  1.00  0.00           H  
CONECT    1    2   22   23
CONECT    2    3    3   21
CONECT    3    4   24
CONECT    4    5    5   25
CONECT    5    6   20
CONECT    6    7    7    8    8
CONECT    6    9
CONECT    9   10   26
CONECT   10   11   11   19
CONECT   11   12   27
CONECT   12   13   13
CONECT   13   14   18
CONECT   14   15   15   28
CONECT   15   16   29
CONECT   16   17   17   30
CONECT   17   18   31
CONECT   18   19   19
CONECT   20   21   21   32
CONECT   21   33
END

HMDB0033139
     RDKit          3D
Sulfaquinoxaline
 33 35  0  0  0  0  0  0  0  0999 V2000
    4.4753    2.2708   -0.1669 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200    1.1960    0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9015   -0.1154   -0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0468   -1.1359    0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8686   -0.9084    0.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8190   -2.2390    1.3561 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.6578   -3.4625    1.6837 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1462   -1.8517    2.6453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3186   -2.6122    0.1279 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2811   -1.6879   -0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1758   -2.0422   -1.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0929   -1.1611   -1.7170 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1310    0.0666   -1.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0589    1.0046   -1.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1203    2.2614   -0.9902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2475    2.6362   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3101    1.6967    0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2489    0.4379   -0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3337   -0.4463    0.2520 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6038    0.4039    1.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4569    1.4277    0.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1495    3.0169   -0.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4443    2.3506    0.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8140   -0.3223   -0.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2511   -2.1818   -0.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2903   -3.5558   -0.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0884   -3.0398   -1.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7564    0.7160   -2.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8533    2.9955   -1.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2668    3.6250    0.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6264    2.0222    1.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7026    0.6414    1.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2431    2.4706    1.1546 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
  6  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  5 20  1  0
 20 21  2  0
 21  2  1  0
 19 10  1  0
 18 13  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  4 25  1  0
  9 26  1  0
 11 27  1  0
 14 28  1  0
 15 29  1  0
 16 30  1  0
 17 31  1  0
 20 32  1  0
 21 33  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Sulphaquinoxaline	Generator
2-(P-Aminobenzene)sulfonamidoquinoxaline	HMDB
2-(P-Sulfanilamido)quinoxaline	HMDB
2-P-Aminobenzenesulfonamidoquinoxaline	HMDB
2-P-Aminobenzenesulphonamidoquinoxaline	HMDB
2-Sulfanilamidobenzopyrazine	HMDB
2-Sulfanilamidoquinoxaline	HMDB
4-amino-N-(2-Quinoxalinyl)benzenesulfonamide	HMDB
4-amino-N-2-Quinoxalinyl-benzenesulfonamide	HMDB
4-amino-N-2-Quinoxalinylbenzenesulfonamide, 9ci	HMDB
Anti-K	HMDB
Avicocid	HMDB
Aviochina	HMDB
Compound 3-120	HMDB
Embazin	HMDB
Italquina	HMDB
Kokozigal	HMDB
Kokozigal S	HMDB
N'-(2-quinoxalyl)sulfanilamide	HMDB
N'-2-quinoxalylsulfanilamide	HMDB
N-(2-Quinoxalinyl)sulfanilamide	HMDB
N-(2-Quinoxalinyl)sulfanilide	HMDB
N1-(2-Quinoxalinyl)sulfanilamide	HMDB
N1-2-Quinoxalinyl, sulfanilamide	HMDB
N1-2-Quinoxalinyl-sulfanilamide	HMDB
Nococcin	HMDB
Quinoxipra C	HMDB
S. q. "40 per cent"	HMDB
S. q. 40 per cent	HMDB
SQX	HMDB
Sulfa-Q	HMDB
Sulfa-Q 20	HMDB
Sulfabenzpyrazine	HMDB, MeSH
Sulfachinoxalin	HMDB, MeSH
Sulfacox	HMDB
Sulfaline	HMDB
Sulfanilamide, N1-2-quinoxalinyl- (8ci)	HMDB
Sulfaquinoxalin	HMDB
Sulfaquinoxalina	HMDB
Sulfaquinoxaline, ban, inn	HMDB
Sulfaquinoxalinum	HMDB
Sulquin	HMDB
Sulquin 6-50 concentrate (veterinary)	HMDB
Ursokoxaline	HMDB

Chemical Formula

C₁₄H₁₂N₄O₂S

Average Molecular Weight

300.336

Monoisotopic Molecular Weight

300.068096338

IUPAC Name

4-amino-N-(quinoxalin-2-yl)benzene-1-sulfonamide

Traditional Name

sulfaquinoxaline

CAS Registry Number

59-40-5

SMILES

NC1=CC=C(C=C1)S(=O)(=O)NC1=NC2=C(C=CC=C2)N=C1

InChI Identifier

InChI=1S/C14H12N4O2S/c15-10-5-7-11(8-6-10)21(19,20)18-14-9-16-12-3-1-2-4-13(12)17-14/h1-9H,15H2,(H,17,18)

InChI Key

NHZLNPMOSADWGC-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

Benzenesulfonamide
Quinoxaline
Benzenesulfonyl group
Aniline or substituted anilines
Monocyclic benzene moiety
Pyrazine
Benzenoid
Imidolactam
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Heteroaromatic compound
Azacycle
Amine
Organic oxide
Organopnictogen compound
Primary amine
Organosulfur compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0033139)
Cytoplasm (HMDB: HMDB0033139)

Source

Exogenous

Food

Food (HMDB: HMDB0033139)

Not Available

Nutrient (HMDB: HMDB0033139)

Industrial application

Pharmaceutical industry

Pharmaceutical (HMDB: HMDB0033139)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	247 - 248 °C	Not Available
Boiling Point	548.60 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	9.14 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	1.68	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.076 g/L	ALOGPS
logP	1.24	ALOGPS
logP	1.55	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	6.79	ChemAxon
pKa (Strongest Basic)	2.13	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	97.97 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	79.3 m³·mol⁻¹	ChemAxon
Polarizability	29.46 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
DarkChem	[M+H]+	170.136	31661259
DarkChem	[M-H]-	171.61	31661259
DeepCCS	[M+H]+	169.65	30932474
DeepCCS	[M-H]-	167.292	30932474
DeepCCS	[M-2H]-	201.08	30932474
DeepCCS	[M+Na]+	176.541	30932474
AllCCS	[M+H]+	169.8	32859911
AllCCS	[M+H-H2O]+	166.4	32859911
AllCCS	[M+NH4]+	172.9	32859911
AllCCS	[M+Na]+	173.8	32859911
AllCCS	[M-H]-	166.3	32859911
AllCCS	[M+Na-2H]-	165.8	32859911
AllCCS	[M+HCOO]-	165.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sulfaquinoxaline	NC1=CC=C(C=C1)S(=O)(=O)NC1=NC2=C(C=CC=C2)N=C1	4347.5	Standard polar	33892256
Sulfaquinoxaline	NC1=CC=C(C=C1)S(=O)(=O)NC1=NC2=C(C=CC=C2)N=C1	3124.5	Standard non polar	33892256
Sulfaquinoxaline	NC1=CC=C(C=C1)S(=O)(=O)NC1=NC2=C(C=CC=C2)N=C1	3130.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sulfaquinoxaline,1TMS,isomer #1	C[Si](C)(C)NC1=CC=C(S(=O)(=O)NC2=CN=C3C=CC=CC3=N2)C=C1	3270.2	Semi standard non polar	33892256
Sulfaquinoxaline,1TMS,isomer #1	C[Si](C)(C)NC1=CC=C(S(=O)(=O)NC2=CN=C3C=CC=CC3=N2)C=C1	2989.6	Standard non polar	33892256
Sulfaquinoxaline,1TMS,isomer #2	C[Si](C)(C)N(C1=CN=C2C=CC=CC2=N1)S(=O)(=O)C1=CC=C(N)C=C1	3013.6	Semi standard non polar	33892256
Sulfaquinoxaline,1TMS,isomer #2	C[Si](C)(C)N(C1=CN=C2C=CC=CC2=N1)S(=O)(=O)C1=CC=C(N)C=C1	2902.1	Standard non polar	33892256
Sulfaquinoxaline,2TMS,isomer #1	C[Si](C)(C)N(C1=CC=C(S(=O)(=O)NC2=CN=C3C=CC=CC3=N2)C=C1)[Si](C)(C)C	3074.5	Semi standard non polar	33892256
Sulfaquinoxaline,2TMS,isomer #1	C[Si](C)(C)N(C1=CC=C(S(=O)(=O)NC2=CN=C3C=CC=CC3=N2)C=C1)[Si](C)(C)C	3030.0	Standard non polar	33892256
Sulfaquinoxaline,2TMS,isomer #2	C[Si](C)(C)NC1=CC=C(S(=O)(=O)N(C2=CN=C3C=CC=CC3=N2)[Si](C)(C)C)C=C1	3044.8	Semi standard non polar	33892256
Sulfaquinoxaline,2TMS,isomer #2	C[Si](C)(C)NC1=CC=C(S(=O)(=O)N(C2=CN=C3C=CC=CC3=N2)[Si](C)(C)C)C=C1	3040.8	Standard non polar	33892256
Sulfaquinoxaline,3TMS,isomer #1	C[Si](C)(C)N(C1=CC=C(S(=O)(=O)N(C2=CN=C3C=CC=CC3=N2)[Si](C)(C)C)C=C1)[Si](C)(C)C	2954.0	Semi standard non polar	33892256
Sulfaquinoxaline,3TMS,isomer #1	C[Si](C)(C)N(C1=CC=C(S(=O)(=O)N(C2=CN=C3C=CC=CC3=N2)[Si](C)(C)C)C=C1)[Si](C)(C)C	3113.9	Standard non polar	33892256
Sulfaquinoxaline,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(S(=O)(=O)NC2=CN=C3C=CC=CC3=N2)C=C1	3510.5	Semi standard non polar	33892256
Sulfaquinoxaline,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(S(=O)(=O)NC2=CN=C3C=CC=CC3=N2)C=C1	3196.4	Standard non polar	33892256
Sulfaquinoxaline,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=CN=C2C=CC=CC2=N1)S(=O)(=O)C1=CC=C(N)C=C1	3310.2	Semi standard non polar	33892256
Sulfaquinoxaline,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=CN=C2C=CC=CC2=N1)S(=O)(=O)C1=CC=C(N)C=C1	3144.9	Standard non polar	33892256
Sulfaquinoxaline,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=C(S(=O)(=O)NC2=CN=C3C=CC=CC3=N2)C=C1)[Si](C)(C)C(C)(C)C	3635.4	Semi standard non polar	33892256
Sulfaquinoxaline,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=C(S(=O)(=O)NC2=CN=C3C=CC=CC3=N2)C=C1)[Si](C)(C)C(C)(C)C	3453.8	Standard non polar	33892256
Sulfaquinoxaline,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(S(=O)(=O)N(C2=CN=C3C=CC=CC3=N2)[Si](C)(C)C(C)(C)C)C=C1	3517.7	Semi standard non polar	33892256
Sulfaquinoxaline,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(S(=O)(=O)N(C2=CN=C3C=CC=CC3=N2)[Si](C)(C)C(C)(C)C)C=C1	3491.6	Standard non polar	33892256
Sulfaquinoxaline,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=C(S(=O)(=O)N(C2=CN=C3C=CC=CC3=N2)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3685.1	Semi standard non polar	33892256
Sulfaquinoxaline,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=C(S(=O)(=O)N(C2=CN=C3C=CC=CC3=N2)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3757.2	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Sulfaquinoxaline EI-B (Non-derivatized)	splash10-000i-8490000000-cc9214994a8554fe8414	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Sulfaquinoxaline EI-B (Non-derivatized)	splash10-000i-8490000000-cc9214994a8554fe8414	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sulfaquinoxaline GC-MS (Non-derivatized) - 70eV, Positive	splash10-0le9-5941000000-8eb0fa3a436056b37a70	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sulfaquinoxaline 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfaquinoxaline 15V, Positive-QTOF	splash10-0udi-0409000000-d7c9a51d9347cc1b7a0d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfaquinoxaline 30V, Positive-QTOF	splash10-0a4i-0901000000-8c31cd32d959c038208a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfaquinoxaline 60V, Positive-QTOF	splash10-0a4l-6900000000-e771e5af97d5649c4e24	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfaquinoxaline 45V, Positive-QTOF	splash10-0a4i-3900000000-eae09de9dd24a6c3756e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfaquinoxaline 15V, Negative-QTOF	splash10-0002-0090000000-6efac54721bf8994b7e5	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfaquinoxaline 75V, Negative-QTOF	splash10-0006-0900000000-3a728b15bf59b039ee01	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfaquinoxaline 90V, Negative-QTOF	splash10-0006-1900000000-43662c09c1b26f22d7ad	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfaquinoxaline 30V, Negative-QTOF	splash10-0002-0090000000-f55d7011ca4760802fae	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfaquinoxaline 90V, Positive-QTOF	splash10-014i-9400000000-839bab77f964d2662f34	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfaquinoxaline 75V, Positive-QTOF	splash10-0aou-9700000000-32a2d8a082877c17bc64	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfaquinoxaline 60V, Negative-QTOF	splash10-0006-0910000000-238bc3f405c056e78ee6	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfaquinoxaline 90V, Positive-QTOF	splash10-014i-9400000000-6e61d66ed35348e98445	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfaquinoxaline 45V, Negative-QTOF	splash10-0005-0970000000-7660509028c2dc109d21	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfaquinoxaline 10V, Positive-QTOF	splash10-0ue9-1369000000-95ec239a178aa6de087d	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfaquinoxaline 20V, Positive-QTOF	splash10-0a4i-1921000000-094ee16bb0058159c4c2	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfaquinoxaline 40V, Positive-QTOF	splash10-015c-9210000000-cd4d490da1b910fc26be	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfaquinoxaline 10V, Negative-QTOF	splash10-0002-0090000000-843390aa2e588fc64e1e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfaquinoxaline 20V, Negative-QTOF	splash10-052b-0590000000-261ee75915a8ae057b9e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfaquinoxaline 40V, Negative-QTOF	splash10-052f-2910000000-f5d7aec8fa1905732abe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfaquinoxaline 10V, Positive-QTOF	splash10-0udi-0009000000-c84aef0ed36c4d1c75ba	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfaquinoxaline 20V, Positive-QTOF	splash10-0pb9-2904000000-c50671f6c635eb51e85c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfaquinoxaline 40V, Positive-QTOF	splash10-00kf-9500000000-8569edbc47acbd93d88d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfaquinoxaline 10V, Negative-QTOF	splash10-0002-0090000000-79885e97130c17f38deb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfaquinoxaline 20V, Negative-QTOF	splash10-0002-0090000000-79885e97130c17f38deb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfaquinoxaline 40V, Negative-QTOF	splash10-0005-2290000000-ac87df36eea055d9161a	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB11464

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB011140

KNApSAcK ID

Not Available

Chemspider ID

5147

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Sulfaquinoxaline

METLIN ID

Not Available

PubChem Compound

5338

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1300391

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Le Fur C, Legeret B, de Sainte Claire P, Wong-Wah-Chung P, Sarakha M: Liquid chromatography/electrospray ionization quadrupole time-of-flight mass spectrometry for the analysis of sulfaquinoxaline byproducts formed in water upon solar light irradiation. Rapid Commun Mass Spectrom. 2013 Mar 30;27(6):722-30. doi: 10.1002/rcm.6507. [PubMed:23418152 ]
Costi EM, Sicilia MD, Rubio S: Multiresidue analysis of sulfonamides in meat by supramolecular solvent microextraction, liquid chromatography and fluorescence detection and method validation according to the 2002/657/EC decision. J Chromatogr A. 2010 Oct 1;1217(40):6250-7. doi: 10.1016/j.chroma.2010.08.017. Epub 2010 Aug 13. [PubMed:20810118 ]
De Liguoro M, Di Leva V, Gallina G, Faccio E, Pinto G, Pollio A: Evaluation of the aquatic toxicity of two veterinary sulfonamides using five test organisms. Chemosphere. 2010 Oct;81(6):788-93. doi: 10.1016/j.chemosphere.2010.07.003. Epub 2010 Jul 31. [PubMed:20673955 ]
Herrera-Herrera AV, Hernandez-Borges J, Borges-Miquel TM, Rodriguez-Delgado MA: Dispersive liquid-liquid microextraction combined with ultra-high performance liquid chromatography for the simultaneous determination of 25 sulfonamide and quinolone antibiotics in water samples. J Pharm Biomed Anal. 2013 Mar 5;75:130-7. doi: 10.1016/j.jpba.2012.11.026. Epub 2012 Nov 23. [PubMed:23246932 ]
Gaudin V, De Courville A, Hedou C, Rault A, Diomande SE, Creff-Froger C, Verdon E: Evaluation and validation of two microbiological tests for screening antibiotic residues in honey according to the European guideline for the validation of screening methods. Food Addit Contam Part A Chem Anal Control Expo Risk Assess. 2013;30(2):234-43. doi: 10.1080/19440049.2012.738367. Epub 2012 Nov 6. [PubMed:23126529 ]
Guinee P, Kruyt B: Use of an isolator system to study the selective pressure of sulfaquinoxalin-containing coccidiostats on Escherichia coli populations in chicks. Zentralbl Veterinarmed B. 1975 Nov;22(9):718-28. [PubMed:1106077 ]
Sun L, Sun X, Du X, Yue Y, Chen L, Xu H, Zeng Q, Wang H, Ding L: Determination of sulfonamides in soil samples based on alumina-coated magnetite nanoparticles as adsorbents. Anal Chim Acta. 2010 Apr 30;665(2):185-92. doi: 10.1016/j.aca.2010.03.044. Epub 2010 Mar 27. [PubMed:20417329 ]
Guo Y, Ngom B, Le T, Jin X, Wang L, Shi D, Wang X, Bi D: Utilizing three monoclonal antibodies in the development of an immunochromatographic assay for simultaneous detection of sulfamethazine, sulfadiazine, and sulfaquinoxaline residues in egg and chicken muscle. Anal Chem. 2010 Sep 15;82(18):7550-5. doi: 10.1021/ac101020y. [PubMed:20726505 ]
Raich-Montiu J, Beltran JL, Prat MD, Granados M: Studies on the extraction of sulfonamides from agricultural soils. Anal Bioanal Chem. 2010 May;397(2):807-14. doi: 10.1007/s00216-010-3580-4. Epub 2010 Mar 10. [PubMed:20217396 ]
Ghorab MM, Ragab FA, Heiba HI, El-Gazzar MG, El-Gazzar MG: Synthesis, in vitro anticancer screening and radiosensitizing evaluation of some new 4-[3-(substituted)thioureido]-N-(quinoxalin-2-yl)-benzenesulfonamide derivatives. Acta Pharm. 2011 Dec;61(4):415-25. doi: 10.2478/v10007-011-0040-4. [PubMed:22202200 ]
Tolika EP, Samanidou VF, Papadoyannis IN: Development and validation of an HPLC method for the determination of ten sulfonamide residues in milk according to 2002/657/EC. J Sep Sci. 2011 Jul;34(14):1627-35. doi: 10.1002/jssc.201100171. Epub 2011 Jun 3. [PubMed:21644254 ]
Wei R, Ge F, Huang S, Chen M, Wang R: Occurrence of veterinary antibiotics in animal wastewater and surface water around farms in Jiangsu Province, China. Chemosphere. 2011 Mar;82(10):1408-14. doi: 10.1016/j.chemosphere.2010.11.067. Epub 2010 Dec 14. [PubMed:21159362 ]
Li H, Kijak PJ: Development of a quantitative multiclass/multiresidue method for 21 veterinary drugs in shrimp. J AOAC Int. 2011 Mar-Apr;94(2):394-406. [PubMed:21563672 ]
Luders H, Lai KW, Hinz KH: [Blood and tissue content of sulfamethazine and sulfaquineoxaline in broilers following medication with drinking water. A contribution to mass medication in poultry]. Zentralbl Veterinarmed B. 1974 Jan-Feb;21(1):110-8. [PubMed:4824499 ]
Gaudin V, Rault A, Verdon E: Validation of a commercial receptor kit Sulfasensor Honey for the screening of sulfonamides in honey according to Commission Decision 2002/657/EC. Food Addit Contam Part A Chem Anal Control Expo Risk Assess. 2012;29(6):942-50. doi: 10.1080/19440049.2012.668718. Epub 2012 Mar 29. [PubMed:22455559 ]
Ghorab MM, Ragab FA, Heiba HI, El-Gazzar MG, El-Gazzar MG: Synthesis, in-vitro anticancer screening and radiosensitizing evaluation of some new N-(quinoxalin-2-yl)benzenesulfonamide derivatives. Arzneimittelforschung. 2012 Jan;62(1):46-52. doi: 10.1055/s-0031-1295496. Epub 2012 Jan 10. [PubMed:22331763 ]
Kumar P, Companyo R: Development and validation of an LC-UV method for the determination of sulfonamides in animal feeds. Drug Test Anal. 2012 May;4(5):368-75. doi: 10.1002/dta.296. Epub 2011 Jun 14. [PubMed:21671426 ]
Wang L, Wu J, Wang Q, He C, Zhou L, Wang J, Pu Q: Rapid and sensitive determination of sulfonamide residues in milk and chicken muscle by microfluidic chip electrophoresis. J Agric Food Chem. 2012 Feb 22;60(7):1613-8. doi: 10.1021/jf2036577. Epub 2012 Feb 8. [PubMed:22277081 ]
Yu H, Tao Y, Chen D, Wang Y, Huang L, Peng D, Dai M, Liu Z, Wang X, Yuan Z: Development of a high performance liquid chromatography method and a liquid chromatography-tandem mass spectrometry method with the pressurized liquid extraction for the quantification and confirmation of sulfonamides in the foods of animal origin. J Chromatogr B Analyt Technol Biomed Life Sci. 2011 Sep 1;879(25):2653-62. doi: 10.1016/j.jchromb.2011.07.032. Epub 2011 Jul 30. [PubMed:21840270 ]
Jia A, Hu J, Wu X, Peng H, Wu S, Dong Z: Occurrence and source apportionment of sulfonamides and their metabolites in Liaodong Bay and the adjacent Liao River basin, North China. Environ Toxicol Chem. 2011 Jun;30(6):1252-60. doi: 10.1002/etc.508. Epub 2011 Apr 11. [PubMed:21351294 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Sulfaquinoxaline (HMDB0033139)

MOL for HMDB0033139 (Sulfaquinoxaline)

3D MOL for HMDB0033139 (Sulfaquinoxaline)

3D SDF for HMDB0033139 (Sulfaquinoxaline)

3D-SDF for HMDB0033139 (Sulfaquinoxaline)

PDB for HMDB0033139 (Sulfaquinoxaline)

3D PDB for HMDB0033139 (Sulfaquinoxaline)

SMILES for HMDB0033139 (Sulfaquinoxaline)

INCHI for HMDB0033139 (Sulfaquinoxaline)

Structure for HMDB0033139 (Sulfaquinoxaline)

3D Structure for HMDB0033139 (Sulfaquinoxaline)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra