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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:12:51 UTC

Update Date

2021-09-26 23:15:34 UTC

HMDB ID

HMDB0258575

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Sulfamethoxypyridazine

Description

Sulfamethoxypyridazine, also known as sulphametoxipiridazina or lederkyn, belongs to the class of organic compounds known as aminobenzenesulfonamides. These are organic compounds containing a benzenesulfonamide moiety with an amine group attached to the benzene ring. Based on a literature review a significant number of articles have been published on Sulfamethoxypyridazine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Sulfamethoxypyridazine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Sulfamethoxypyridazine 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

HMDB0258575
     RDKit          3D
Sulfamethoxypyridazine
 31 32  0  0  0  0  0  0  0  0999 V2000
    5.1461   -2.4812    1.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2023   -1.4641    1.9079 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3411   -1.0251    0.9277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4073   -0.0385    1.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5500    0.3910    0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6322   -0.1787   -1.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8161    0.1979   -2.1762 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4211    1.3626   -2.1372 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.9911    1.5064   -3.5456 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1535    2.7347   -1.8302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7377    0.9935   -1.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9196    1.5618    0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9873    1.2221    0.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9237    0.2892    0.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0123   -0.0591    1.4187 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7635   -0.2976   -0.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6997    0.0459   -1.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5759   -1.1570   -1.2567 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3881   -1.5568   -0.2980 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6705   -2.7555    2.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6815   -3.3553    1.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9238   -2.1077    0.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865    0.3805    2.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8490    1.1675    0.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9780   -0.2832   -3.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2190    2.3060    0.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1172    1.6828    1.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4144    0.5624    2.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4694   -1.0036    1.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4709   -1.0384   -0.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5549   -0.4036   -2.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
  6 18  1  0
 18 19  2  0
 19  3  1  0
 17 11  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  5 24  1  0
  7 25  1  0
 12 26  1  0
 13 27  1  0
 15 28  1  0
 15 29  1  0
 16 30  1  0
 17 31  1  0
M  END


  Mrv1572004221603232D          

 19 20  0  0  0  0            999 V2000
   -4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  2  0  0  0  0
  8  2  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13 10  2  0  0  0  0
 14 11  2  0  0  0  0
 14 13  1  0  0  0  0
 15 10  1  0  0  0  0
 18  1  1  0  0  0  0
 18 11  1  0  0  0  0
 19  9  1  0  0  0  0
 19 15  1  0  0  0  0
 19 16  2  0  0  0  0
 19 17  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258575

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=NN=C(NS(=O)(=O)C2=CC=C(N)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H12N4O3S/c1-18-11-7-6-10(13-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,15)

> <INCHI_KEY>
VLYWMPOKSSWJAL-UHFFFAOYSA-N

> <FORMULA>
C11H12N4O3S

> <MOLECULAR_WEIGHT>
280.3

> <EXACT_MASS>
280.063011436

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
26.1866652427815

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-N-(6-methoxypyridazin-3-yl)benzene-1-sulfonamide

> <ALOGPS_LOGP>
0.51

> <JCHEM_LOGP>
0.46578656166666627

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.844790551151756

> <JCHEM_PKA_STRONGEST_BASIC>
2.0160751360860987

> <JCHEM_POLAR_SURFACE_AREA>
107.2

> <JCHEM_REFRACTIVITY>
72.38719999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
longin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258575
     RDKit          3D
Sulfamethoxypyridazine
 31 32  0  0  0  0  0  0  0  0999 V2000
    5.1461   -2.4812    1.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2023   -1.4641    1.9079 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3411   -1.0251    0.9277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4073   -0.0385    1.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5500    0.3910    0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6322   -0.1787   -1.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8161    0.1979   -2.1762 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4211    1.3626   -2.1372 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.9911    1.5064   -3.5456 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1535    2.7347   -1.8302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7377    0.9935   -1.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9196    1.5618    0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9873    1.2221    0.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9237    0.2892    0.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0123   -0.0591    1.4187 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7635   -0.2976   -0.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6997    0.0459   -1.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5759   -1.1570   -1.2567 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3881   -1.5568   -0.2980 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6705   -2.7555    2.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6815   -3.3553    1.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9238   -2.1077    0.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865    0.3805    2.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8490    1.1675    0.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9780   -0.2832   -3.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2190    2.3060    0.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1172    1.6828    1.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4144    0.5624    2.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4694   -1.0036    1.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4709   -1.0384   -0.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5549   -0.4036   -2.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
  6 18  1  0
 18 19  2  0
 19  3  1  0
 17 11  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  5 24  1  0
  7 25  1  0
 12 26  1  0
 13 27  1  0
 15 28  1  0
 15 29  1  0
 16 30  1  0
 17 31  1  0
M  END

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0      -8.002  13.860   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  13.860   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001  14.630   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667  12.320   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.335  13.860   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -1.334   3.850   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0      -4.001  11.550   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0      -5.335  12.320   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0      -1.334  11.550   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0      -2.874  10.010   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       0.206  10.010   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -6.668  14.630   0.000  0.00  0.00           O+0
HETATM   19  S   UNK     0      -1.334  10.010   0.000  0.00  0.00           S+0
CONECT    1   18                                                            
CONECT    2    4    8                                                       
CONECT    3    5    8                                                       
CONECT    4    2    9                                                       
CONECT    5    3    9                                                       
CONECT    6    7   10                                                       
CONECT    7    6   11                                                       
CONECT    8    2    3   12                                                  
CONECT    9    4    5   19                                                  
CONECT   10    6   13   15                                                  
CONECT   11    7   14   18                                                  
CONECT   12    8                                                            
CONECT   13   10   14                                                       
CONECT   14   11   13                                                       
CONECT   15   10   19                                                       
CONECT   16   19                                                            
CONECT   17   19                                                            
CONECT   18    1   11                                                       
CONECT   19    9   15   16   17                                             
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END

COMPND    HMDB0258575
HETATM    1  C1  UNL     1       5.146  -2.481   1.631  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.202  -1.464   1.908  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.341  -1.025   0.928  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.407  -0.039   1.151  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.550   0.391   0.157  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.632  -0.179  -1.077  1.00  0.00           C  
HETATM    7  N1  UNL     1       0.816   0.198  -2.176  1.00  0.00           N  
HETATM    8  S1  UNL     1      -0.421   1.363  -2.137  1.00  0.00           S  
HETATM    9  O2  UNL     1      -0.991   1.506  -3.546  1.00  0.00           O  
HETATM   10  O3  UNL     1       0.154   2.735  -1.830  1.00  0.00           O  
HETATM   11  C6  UNL     1      -1.738   0.993  -1.065  1.00  0.00           C  
HETATM   12  C7  UNL     1      -1.920   1.562   0.160  1.00  0.00           C  
HETATM   13  C8  UNL     1      -2.987   1.222   0.976  1.00  0.00           C  
HETATM   14  C9  UNL     1      -3.924   0.289   0.590  1.00  0.00           C  
HETATM   15  N2  UNL     1      -5.012  -0.059   1.419  1.00  0.00           N  
HETATM   16  C10 UNL     1      -3.764  -0.298  -0.639  1.00  0.00           C  
HETATM   17  C11 UNL     1      -2.700   0.046  -1.443  1.00  0.00           C  
HETATM   18  N3  UNL     1       2.576  -1.157  -1.257  1.00  0.00           N  
HETATM   19  N4  UNL     1       3.388  -1.557  -0.298  1.00  0.00           N  
HETATM   20  H1  UNL     1       5.670  -2.755   2.568  1.00  0.00           H  
HETATM   21  H2  UNL     1       4.681  -3.355   1.135  1.00  0.00           H  
HETATM   22  H3  UNL     1       5.924  -2.108   0.924  1.00  0.00           H  
HETATM   23  H4  UNL     1       2.387   0.381   2.157  1.00  0.00           H  
HETATM   24  H5  UNL     1       0.849   1.168   0.372  1.00  0.00           H  
HETATM   25  H6  UNL     1       0.978  -0.283  -3.124  1.00  0.00           H  
HETATM   26  H7  UNL     1      -1.219   2.306   0.515  1.00  0.00           H  
HETATM   27  H8  UNL     1      -3.117   1.683   1.947  1.00  0.00           H  
HETATM   28  H9  UNL     1      -5.414   0.562   2.152  1.00  0.00           H  
HETATM   29  H10 UNL     1      -5.469  -1.004   1.312  1.00  0.00           H  
HETATM   30  H11 UNL     1      -4.471  -1.038  -0.994  1.00  0.00           H  
HETATM   31  H12 UNL     1      -2.555  -0.404  -2.414  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3
CONECT    3    4    4   19
CONECT    4    5   23
CONECT    5    6    6   24
CONECT    6    7   18
CONECT    7    8   25
CONECT    8    9    9   10   10
CONECT    8   11
CONECT   11   12   12   17
CONECT   12   13   26
CONECT   13   14   14   27
CONECT   14   15   16
CONECT   15   28   29
CONECT   16   17   17   30
CONECT   17   31
CONECT   18   19   19
END

HMDB0258575
     RDKit          3D
Sulfamethoxypyridazine
 31 32  0  0  0  0  0  0  0  0999 V2000
    5.1461   -2.4812    1.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2023   -1.4641    1.9079 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3411   -1.0251    0.9277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4073   -0.0385    1.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5500    0.3910    0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6322   -0.1787   -1.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8161    0.1979   -2.1762 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4211    1.3626   -2.1372 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.9911    1.5064   -3.5456 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1535    2.7347   -1.8302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7377    0.9935   -1.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9196    1.5618    0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9873    1.2221    0.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9237    0.2892    0.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0123   -0.0591    1.4187 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7635   -0.2976   -0.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6997    0.0459   -1.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5759   -1.1570   -1.2567 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3881   -1.5568   -0.2980 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6705   -2.7555    2.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6815   -3.3553    1.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9238   -2.1077    0.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865    0.3805    2.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8490    1.1675    0.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9780   -0.2832   -3.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2190    2.3060    0.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1172    1.6828    1.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4144    0.5624    2.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4694   -1.0036    1.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4709   -1.0384   -0.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5549   -0.4036   -2.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
  6 18  1  0
 18 19  2  0
 19  3  1  0
 17 11  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  5 24  1  0
  7 25  1  0
 12 26  1  0
 13 27  1  0
 15 28  1  0
 15 29  1  0
 16 30  1  0
 17 31  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-(4-Aminobenzenesulfonamido)-6-methoxypyridazine	ChEBI
3-(p-Aminobenzenesulfamido)-6-methoxypyridazine	ChEBI
3-Methoxy-6-sulfanylamidopyridazine	ChEBI
3-p-Aminobenzenesulphonamido-6-methoxypyridazine	ChEBI
3-Sulfa-6-methoxypyridazine	ChEBI
3-Sulfanilamide-6-methoxypyridazine	ChEBI
3-Sulfanilamido-6-methoxypyridazine	ChEBI
4-Amino-N-(6-methoxy-3-pyridazinyl)-benzenesulfonamide	ChEBI
6-Methoxy-3-pyridazinylsulfanilamide	ChEBI
6-Methoxy-3-sulfanilamidopyridazine	ChEBI
6-Sulfanilamido-3-methoxypyridazine	ChEBI
N(1)-(6-Methoxy-3-pyridazinyl)sulfanilamide	ChEBI
Solfametossipiridazina	ChEBI
Sulfamethoxipyridazine	ChEBI
Sulfamethoxypyridazinum	ChEBI
Sulfametoxipiridazina	ChEBI
Sulfametoxipiridazine	ChEBI
Sulphamethoxypyridazine	ChEBI
Lederkyn	Kegg
3-(4-Aminobenzenesulphonamido)-6-methoxypyridazine	Generator
3-(p-Aminobenzenesulphamido)-6-methoxypyridazine	Generator
3-Methoxy-6-sulphanylamidopyridazine	Generator
3-p-Aminobenzenesulfonamido-6-methoxypyridazine	Generator
3-Sulpha-6-methoxypyridazine	Generator
3-Sulphanilamide-6-methoxypyridazine	Generator
3-Sulphanilamido-6-methoxypyridazine	Generator
4-Amino-N-(6-methoxy-3-pyridazinyl)-benzenesulphonamide	Generator
6-Methoxy-3-pyridazinylsulphanilamide	Generator
6-Methoxy-3-sulphanilamidopyridazine	Generator
6-Sulphanilamido-3-methoxypyridazine	Generator
N(1)-(6-Methoxy-3-pyridazinyl)sulphanilamide	Generator
Sulphamethoxipyridazine	Generator
Sulphamethoxypyridazinum	Generator
Sulphametoxipiridazina	Generator
Sulphametoxipiridazine	Generator
4-amino-N-(6-Methoxypyridazin-3-yl)benzenesulphonamide	Generator
Sulfamethoxypyridazine	Generator
Sulfapyridazine	MeSH

Chemical Formula

C₁₁H₁₂N₄O₃S

Average Molecular Weight

280.3

Monoisotopic Molecular Weight

280.063011436

IUPAC Name

4-amino-N-(6-methoxypyridazin-3-yl)benzene-1-sulfonamide

Traditional Name

longin

CAS Registry Number

Not Available

SMILES

COC1=NN=C(NS(=O)(=O)C2=CC=C(N)C=C2)C=C1

InChI Identifier

InChI=1S/C11H12N4O3S/c1-18-11-7-6-10(13-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,15)

InChI Key

VLYWMPOKSSWJAL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminobenzenesulfonamides. These are organic compounds containing a benzenesulfonamide moiety with an amine group attached to the benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonamides

Direct Parent

Aminobenzenesulfonamides

Alternative Parents

Substituents

Aminobenzenesulfonamide
Benzenesulfonyl group
Aniline or substituted anilines
Alkyl aryl ether
Pyridazine
Organosulfonic acid amide
Imidolactam
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Aminosulfonyl compound
Heteroaromatic compound
Organoheterocyclic compound
Ether
Azacycle
Organic oxygen compound
Organic oxide
Amine
Organic nitrogen compound
Organopnictogen compound
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

sulfonamide (CHEBI:102516 )
pyridazines (CHEBI:102516 )
sulfonamide antibiotic (CHEBI:102516 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0258575)

Process

Not Available

Role

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	0.51	ALOGPS
logP	0.47	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	6.84	ChemAxon
pKa (Strongest Basic)	2.02	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	107.2 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	72.39 m³·mol⁻¹	ChemAxon
Polarizability	26.19 Å³	ChemAxon
Number of Rings	2	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+H]+	166.967	30932474
DeepCCS	[M-H]-	164.609	30932474
DeepCCS	[M-2H]-	197.496	30932474
DeepCCS	[M+Na]+	173.06	30932474
AllCCS	[M+H]+	164.3	32859911
AllCCS	[M+H-H2O]+	160.7	32859911
AllCCS	[M+NH4]+	167.6	32859911
AllCCS	[M+Na]+	168.6	32859911
AllCCS	[M-H]-	161.1	32859911
AllCCS	[M+Na-2H]-	161.1	32859911
AllCCS	[M+HCOO]-	161.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.0 minutes	32390414
Predicted by Siyang on May 30, 2022	9.6769 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.49 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	422.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	242.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	70.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	168.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	46.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	243.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	276.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	725.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	603.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	41.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	623.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	163.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	221.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	604.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	522.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	177.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sulfamethoxypyridazine	COC1=NN=C(NS(=O)(=O)C2=CC=C(N)C=C2)C=C1	4295.8	Standard polar	33892256
Sulfamethoxypyridazine	COC1=NN=C(NS(=O)(=O)C2=CC=C(N)C=C2)C=C1	2759.5	Standard non polar	33892256
Sulfamethoxypyridazine	COC1=NN=C(NS(=O)(=O)C2=CC=C(N)C=C2)C=C1	2848.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sulfamethoxypyridazine,1TMS,isomer #1	COC1=CC=C(NS(=O)(=O)C2=CC=C(N[Si](C)(C)C)C=C2)N=N1	3034.2	Semi standard non polar	33892256
Sulfamethoxypyridazine,1TMS,isomer #1	COC1=CC=C(NS(=O)(=O)C2=CC=C(N[Si](C)(C)C)C=C2)N=N1	2697.0	Standard non polar	33892256
Sulfamethoxypyridazine,1TMS,isomer #1	COC1=CC=C(NS(=O)(=O)C2=CC=C(N[Si](C)(C)C)C=C2)N=N1	4222.0	Standard polar	33892256
Sulfamethoxypyridazine,1TMS,isomer #2	COC1=CC=C(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N)C=C2)N=N1	2770.6	Semi standard non polar	33892256
Sulfamethoxypyridazine,1TMS,isomer #2	COC1=CC=C(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N)C=C2)N=N1	2589.1	Standard non polar	33892256
Sulfamethoxypyridazine,1TMS,isomer #2	COC1=CC=C(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N)C=C2)N=N1	4214.3	Standard polar	33892256
Sulfamethoxypyridazine,2TMS,isomer #1	COC1=CC=C(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N[Si](C)(C)C)C=C2)N=N1	2802.2	Semi standard non polar	33892256
Sulfamethoxypyridazine,2TMS,isomer #1	COC1=CC=C(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N[Si](C)(C)C)C=C2)N=N1	2717.2	Standard non polar	33892256
Sulfamethoxypyridazine,2TMS,isomer #1	COC1=CC=C(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N[Si](C)(C)C)C=C2)N=N1	3697.7	Standard polar	33892256
Sulfamethoxypyridazine,2TMS,isomer #2	COC1=CC=C(NS(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)N=N1	2754.2	Semi standard non polar	33892256
Sulfamethoxypyridazine,2TMS,isomer #2	COC1=CC=C(NS(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)N=N1	2736.9	Standard non polar	33892256
Sulfamethoxypyridazine,2TMS,isomer #2	COC1=CC=C(NS(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)N=N1	3984.4	Standard polar	33892256
Sulfamethoxypyridazine,3TMS,isomer #1	COC1=CC=C(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)N=N1	2662.0	Semi standard non polar	33892256
Sulfamethoxypyridazine,3TMS,isomer #1	COC1=CC=C(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)N=N1	2801.2	Standard non polar	33892256
Sulfamethoxypyridazine,3TMS,isomer #1	COC1=CC=C(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)N=N1	3496.2	Standard polar	33892256
Sulfamethoxypyridazine,1TBDMS,isomer #1	COC1=CC=C(NS(=O)(=O)C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)N=N1	3270.8	Semi standard non polar	33892256
Sulfamethoxypyridazine,1TBDMS,isomer #1	COC1=CC=C(NS(=O)(=O)C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)N=N1	2917.7	Standard non polar	33892256
Sulfamethoxypyridazine,1TBDMS,isomer #1	COC1=CC=C(NS(=O)(=O)C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)N=N1	4228.6	Standard polar	33892256
Sulfamethoxypyridazine,1TBDMS,isomer #2	COC1=CC=C(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N)C=C2)N=N1	3049.1	Semi standard non polar	33892256
Sulfamethoxypyridazine,1TBDMS,isomer #2	COC1=CC=C(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N)C=C2)N=N1	2814.9	Standard non polar	33892256
Sulfamethoxypyridazine,1TBDMS,isomer #2	COC1=CC=C(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N)C=C2)N=N1	4181.7	Standard polar	33892256
Sulfamethoxypyridazine,2TBDMS,isomer #1	COC1=CC=C(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)N=N1	3300.3	Semi standard non polar	33892256
Sulfamethoxypyridazine,2TBDMS,isomer #1	COC1=CC=C(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)N=N1	3163.4	Standard non polar	33892256
Sulfamethoxypyridazine,2TBDMS,isomer #1	COC1=CC=C(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)N=N1	3740.2	Standard polar	33892256
Sulfamethoxypyridazine,2TBDMS,isomer #2	COC1=CC=C(NS(=O)(=O)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)N=N1	3334.5	Semi standard non polar	33892256
Sulfamethoxypyridazine,2TBDMS,isomer #2	COC1=CC=C(NS(=O)(=O)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)N=N1	3176.6	Standard non polar	33892256
Sulfamethoxypyridazine,2TBDMS,isomer #2	COC1=CC=C(NS(=O)(=O)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)N=N1	3964.2	Standard polar	33892256
Sulfamethoxypyridazine,3TBDMS,isomer #1	COC1=CC=C(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)N=N1	3423.6	Semi standard non polar	33892256
Sulfamethoxypyridazine,3TBDMS,isomer #1	COC1=CC=C(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)N=N1	3457.4	Standard non polar	33892256
Sulfamethoxypyridazine,3TBDMS,isomer #1	COC1=CC=C(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)N=N1	3616.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Sulfamethoxypyridazine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0aec-6940000000-16d78928677430e7e31b	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sulfamethoxypyridazine 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 - Sulfamethoxypyridazine LC-ESI-QTOF , positive-QTOF	splash10-001i-0090000000-eef21c4c7e87b8d3f6d1	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfamethoxypyridazine LC-ESI-QTOF , positive-QTOF	splash10-0a4i-0950000000-3e423833b7efb52fb59a	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfamethoxypyridazine LC-ESI-QTOF , positive-QTOF	splash10-0a6r-0910000000-96aacb4b1d0f1ebb5e4c	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfamethoxypyridazine LC-ESI-QTOF , positive-QTOF	splash10-00b9-0900000000-f9f655290669578f70fc	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfamethoxypyridazine LC-ESI-QTOF , positive-QTOF	splash10-00fr-0900000000-244cee97931e8b8bbbe8	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfamethoxypyridazine 40V, Positive-QTOF	splash10-00b9-0900000000-f9f655290669578f70fc	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfamethoxypyridazine 50V, Positive-QTOF	splash10-00fr-0900000000-244cee97931e8b8bbbe8	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfamethoxypyridazine 20V, Positive-QTOF	splash10-0a4i-0940000000-1704202f6287ce58e8b4	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfamethoxypyridazine 10V, Positive-QTOF	splash10-001i-0090000000-f882166267dd2973b4a0	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfamethoxypyridazine 30V, Positive-QTOF	splash10-0a6r-0910000000-96aacb4b1d0f1ebb5e4c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfamethoxypyridazine 40V, Positive-QTOF	splash10-00b9-0900000000-f423fae0495ac37e5fec	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfamethoxypyridazine 10V, Positive-QTOF	splash10-001i-0290000000-f148419f203227d8496b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfamethoxypyridazine 20V, Positive-QTOF	splash10-0a4i-1930000000-6557e27c325e12c7a490	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfamethoxypyridazine 40V, Positive-QTOF	splash10-00os-9200000000-481af32883943cc6437e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfamethoxypyridazine 10V, Negative-QTOF	splash10-004i-0090000000-77bf48b4a7d901427e81	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfamethoxypyridazine 20V, Negative-QTOF	splash10-0zfr-2590000000-eca9f59c3d695d1d9156	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfamethoxypyridazine 40V, Negative-QTOF	splash10-052f-9520000000-0fad17b05a59c617ab58	2016-08-03	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

DB13773

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

5139

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Sulfamethoxypyridazine

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

102516

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 Sulfamethoxypyridazine (HMDB0258575)

MOL for HMDB0258575 (Sulfamethoxypyridazine)

3D MOL for HMDB0258575 (Sulfamethoxypyridazine)

3D SDF for HMDB0258575 (Sulfamethoxypyridazine)

3D-SDF for HMDB0258575 (Sulfamethoxypyridazine)

PDB for HMDB0258575 (Sulfamethoxypyridazine)

3D PDB for HMDB0258575 (Sulfamethoxypyridazine)

SMILES for HMDB0258575 (Sulfamethoxypyridazine)

INCHI for HMDB0258575 (Sulfamethoxypyridazine)

Structure for HMDB0258575 (Sulfamethoxypyridazine)

3D Structure for HMDB0258575 (Sulfamethoxypyridazine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra