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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:52 UTC

Update Date

2022-03-07 02:52:00 UTC

HMDB ID

HMDB0015522

Secondary Accession Numbers

HMDB15522

Metabolite Identification

Common Name

Sulfamethazine

Description

Sulfamethazine is only found in individuals that have used or taken this drug. It is a sulfanilamide anti-infective agent. It has a spectrum of antimicrobial action similar to other sulfonamides. [PubChem]Sulfonamides inhibit the enzymatic conversion of pteridine and p-aminobenzoic acid (PABA) to dihydropteroic acid by competing with PABA for binding to dihydrofolate synthetase, an intermediate of tetrahydrofolic acid (THF) synthesis. THF is required for the synthesis of purines and dTMP and inhibition of its synthesis inhibits bacterial growth. Pyrimethamine and trimethoprim inhibit dihydrofolate reductase, another step in THF synthesis, and therefore act synergistically with the sulfonamides.

Structure

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

HMDB0015522
     RDKit          3D
Sulfamethazine
 33 34  0  0  0  0  0  0  0  0999 V2000
   -1.8003    2.3012   -1.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0537    0.8926   -0.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0461    0.1272   -1.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2343   -1.1774   -0.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3015   -1.9732   -1.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4500   -1.6728    0.1069 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4652   -0.9450    0.7135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6640   -1.5146    1.7364 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5790   -0.6115    2.5069 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.0113    0.5734    3.2324 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2690   -1.4401    3.5705 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7650   -0.1439    1.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7074    1.0849    0.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6464    1.4600   -0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6775    0.6071   -0.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6274    1.0323   -1.5196 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7572   -0.6394    0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8060   -0.9886    0.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3328    0.3108    0.2695 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7258    2.8059   -1.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0234    2.2922   -1.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3317    2.8019   -0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6722    0.5365   -2.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7607   -2.7075   -0.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8568   -2.5276   -2.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1025   -1.3269   -1.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8462   -2.5006    2.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8984    1.7790    1.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973    2.4452   -0.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1308    0.3589   -2.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7973    2.0444   -1.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5734   -1.3103   -0.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8466   -1.9740    1.4662 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  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
  7 19  2  0
 19  2  1  0
 18 12  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  5 24  1  0
  5 25  1  0
  5 26  1  0
  8 27  1  0
 13 28  1  0
 14 29  1  0
 16 30  1  0
 16 31  1  0
 17 32  1  0
 18 33  1  0
M  END

1582
  Mrv0541 02231215342D          

 19 20  0  0  0  0            999 V2000
    2.4751    0.1279    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    0.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    0.9529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041    0.9529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -3.1722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -2.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041    2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3330    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041    3.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  2  0  0  0  0
  6 11  2  0  0  0  0
  6 16  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015522

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC(C)=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)

> <INCHI_KEY>
ASWVTGNCAZCNNR-UHFFFAOYSA-N

> <FORMULA>
C12H14N4O2S

> <MOLECULAR_WEIGHT>
278.33

> <EXACT_MASS>
278.083746402

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
28.80190990325075

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzene-1-sulfonamide

> <ALOGPS_LOGP>
0.43

> <JCHEM_LOGP>
0.6500011459999999

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.993569823798272

> <JCHEM_PKA_STRONGEST_BASIC>
2.041569596115414

> <JCHEM_POLAR_SURFACE_AREA>
97.97

> <JCHEM_REFRACTIVITY>
73.38390000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulfamethazine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015522
     RDKit          3D
Sulfamethazine
 33 34  0  0  0  0  0  0  0  0999 V2000
   -1.8003    2.3012   -1.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0537    0.8926   -0.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0461    0.1272   -1.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2343   -1.1774   -0.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3015   -1.9732   -1.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4500   -1.6728    0.1069 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4652   -0.9450    0.7135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6640   -1.5146    1.7364 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5790   -0.6115    2.5069 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.0113    0.5734    3.2324 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2690   -1.4401    3.5705 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7650   -0.1439    1.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7074    1.0849    0.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6464    1.4600   -0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6775    0.6071   -0.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6274    1.0323   -1.5196 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7572   -0.6394    0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8060   -0.9886    0.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3328    0.3108    0.2695 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7258    2.8059   -1.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0234    2.2922   -1.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3317    2.8019   -0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6722    0.5365   -2.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7607   -2.7075   -0.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8568   -2.5276   -2.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1025   -1.3269   -1.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8462   -2.5006    2.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8984    1.7790    1.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973    2.4452   -0.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1308    0.3589   -2.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7973    2.0444   -1.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5734   -1.3103   -0.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8466   -1.9740    1.4662 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  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
  7 19  2  0
 19  2  1  0
 18 12  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  5 24  1  0
  5 25  1  0
  5 26  1  0
  8 27  1  0
 13 28  1  0
 14 29  1  0
 16 30  1  0
 16 31  1  0
 17 32  1  0
 18 33  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1582                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0       4.620   0.239   0.000  0.00  0.00           S+0
HETATM    2  O   UNK     0       3.080   0.239   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       6.160   0.239   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       4.620   1.779   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0       7.288   1.779   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0       5.954   4.089   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       4.620  -5.921   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       4.620  -1.301   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.286  -2.071   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.954  -2.071   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.954   2.549   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.620  -4.381   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.286  -3.611   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.954  -3.611   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.621   2.549   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.288   4.859   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.621   4.089   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.955   1.779   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.288   6.399   0.000  0.00  0.00           C+0
CONECT    1    2    3    4    8                                             
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    1   11                                                       
CONECT    5   11   15                                                       
CONECT    6   11   16                                                       
CONECT    7   12                                                            
CONECT    8    1    9   10                                                  
CONECT    9    8   13                                                       
CONECT   10    8   14                                                       
CONECT   11    4    5    6                                                  
CONECT   12    7   13   14                                                  
CONECT   13    9   12                                                       
CONECT   14   10   12                                                       
CONECT   15    5   17   18                                                  
CONECT   16    6   17   19                                                  
CONECT   17   15   16                                                       
CONECT   18   15                                                            
CONECT   19   16                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END

COMPND    HMDB0015522
HETATM    1  C1  UNL     1      -1.800   2.301  -1.078  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.054   0.893  -0.680  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.046   0.127  -1.277  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.234  -1.177  -0.864  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.302  -1.973  -1.518  1.00  0.00           C  
HETATM    6  N1  UNL     1      -2.450  -1.673   0.107  1.00  0.00           N  
HETATM    7  C6  UNL     1      -1.465  -0.945   0.713  1.00  0.00           C  
HETATM    8  N2  UNL     1      -0.664  -1.515   1.736  1.00  0.00           N  
HETATM    9  S1  UNL     1       0.579  -0.612   2.507  1.00  0.00           S  
HETATM   10  O1  UNL     1      -0.011   0.573   3.232  1.00  0.00           O  
HETATM   11  O2  UNL     1       1.269  -1.440   3.571  1.00  0.00           O  
HETATM   12  C7  UNL     1       1.765  -0.144   1.342  1.00  0.00           C  
HETATM   13  C8  UNL     1       1.707   1.085   0.736  1.00  0.00           C  
HETATM   14  C9  UNL     1       2.646   1.460  -0.197  1.00  0.00           C  
HETATM   15  C10 UNL     1       3.678   0.607  -0.551  1.00  0.00           C  
HETATM   16  N3  UNL     1       4.627   1.032  -1.520  1.00  0.00           N  
HETATM   17  C11 UNL     1       3.757  -0.639   0.047  1.00  0.00           C  
HETATM   18  C12 UNL     1       2.806  -0.989   0.976  1.00  0.00           C  
HETATM   19  N4  UNL     1      -1.333   0.311   0.270  1.00  0.00           N  
HETATM   20  H1  UNL     1      -2.726   2.806  -1.420  1.00  0.00           H  
HETATM   21  H2  UNL     1      -1.023   2.292  -1.889  1.00  0.00           H  
HETATM   22  H3  UNL     1      -1.332   2.802  -0.205  1.00  0.00           H  
HETATM   23  H4  UNL     1      -3.672   0.536  -2.058  1.00  0.00           H  
HETATM   24  H5  UNL     1      -4.761  -2.708  -0.809  1.00  0.00           H  
HETATM   25  H6  UNL     1      -3.857  -2.528  -2.360  1.00  0.00           H  
HETATM   26  H7  UNL     1      -5.102  -1.327  -1.925  1.00  0.00           H  
HETATM   27  H8  UNL     1      -0.846  -2.501   2.013  1.00  0.00           H  
HETATM   28  H9  UNL     1       0.898   1.779   1.009  1.00  0.00           H  
HETATM   29  H10 UNL     1       2.597   2.445  -0.680  1.00  0.00           H  
HETATM   30  H11 UNL     1       5.131   0.359  -2.095  1.00  0.00           H  
HETATM   31  H12 UNL     1       4.797   2.044  -1.628  1.00  0.00           H  
HETATM   32  H13 UNL     1       4.573  -1.310  -0.236  1.00  0.00           H  
HETATM   33  H14 UNL     1       2.847  -1.974   1.466  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3    3   19
CONECT    3    4   23
CONECT    4    5    6    6
CONECT    5   24   25   26
CONECT    6    7
CONECT    7    8   19   19
CONECT    8    9   27
CONECT    9   10   10   11   11
CONECT    9   12
CONECT   12   13   13   18
CONECT   13   14   28
CONECT   14   15   15   29
CONECT   15   16   17
CONECT   16   30   31
CONECT   17   18   18   32
CONECT   18   33
END

HMDB0015522
     RDKit          3D
Sulfamethazine
 33 34  0  0  0  0  0  0  0  0999 V2000
   -1.8003    2.3012   -1.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0537    0.8926   -0.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0461    0.1272   -1.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2343   -1.1774   -0.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3015   -1.9732   -1.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4500   -1.6728    0.1069 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4652   -0.9450    0.7135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6640   -1.5146    1.7364 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5790   -0.6115    2.5069 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.0113    0.5734    3.2324 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2690   -1.4401    3.5705 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7650   -0.1439    1.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7074    1.0849    0.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6464    1.4600   -0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6775    0.6071   -0.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6274    1.0323   -1.5196 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7572   -0.6394    0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8060   -0.9886    0.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3328    0.3108    0.2695 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7258    2.8059   -1.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0234    2.2922   -1.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3317    2.8019   -0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6722    0.5365   -2.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7607   -2.7075   -0.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8568   -2.5276   -2.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1025   -1.3269   -1.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8462   -2.5006    2.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8984    1.7790    1.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973    2.4452   -0.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1308    0.3589   -2.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7973    2.0444   -1.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5734   -1.3103   -0.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8466   -1.9740    1.4662 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  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
  7 19  2  0
 19  2  1  0
 18 12  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  5 24  1  0
  5 25  1  0
  5 26  1  0
  8 27  1  0
 13 28  1  0
 14 29  1  0
 16 30  1  0
 16 31  1  0
 17 32  1  0
 18 33  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(p-Aminobenzolsulfonyl)-2-amino-4,6-dimethylpyrimidin	ChEBI
2-(4-Aminobenzenesulfonamido)-4,6-dimethylpyrimidine	ChEBI
2-(p-Aminobenzenesulfonamido)-4,6-dimethylpyrimidine	ChEBI
2-Sulfanilamido-4,6-dimethylpyrimidine	ChEBI
4,6-Dimethyl-2-sulfanilamidopyrimidine	ChEBI
4-Amino-N-(2,6-dimethyl-4-pyrimidinyl)benzenesulfonamide	ChEBI
4-Amino-N-(4,6-dimethyl-pyrimidin-2-yl)-benzenesulfonamide	ChEBI
4-Amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide	ChEBI
6-(4'-Aminobenzol-sulfonamido)-2,4-dimethylpyrimidin	ChEBI
N-(4,6-Dimethyl-2-pyrimidyl)sulfanilamide	ChEBI
N(1)-(4,6-Dimethyl-2-pyrimidinyl)sulfanilamide	ChEBI
N(1)-(4,6-Dimethyl-2-pyrimidyl)sulfanilamide	ChEBI
SMZ	ChEBI
Sulfadimethyldiazine	ChEBI
Sulfadimethylpyrimidine	ChEBI
Sulfadimidina	ChEBI
Sulfadimidine	ChEBI
Sulfadimidinum	ChEBI
Sulfametazina	ChEBI
Sulfametazyny	ChEBI
Sulfamethazone	ChEBI
Sulfamezathine	ChEBI
Sulphadimethylpyrimidine	ChEBI
Sulphamethazine	ChEBI
(p-Aminobenzolsulphonyl)-2-amino-4,6-dimethylpyrimidin	Generator
2-(4-Aminobenzenesulphonamido)-4,6-dimethylpyrimidine	Generator
2-(p-Aminobenzenesulphonamido)-4,6-dimethylpyrimidine	Generator
2-Sulphanilamido-4,6-dimethylpyrimidine	Generator
4,6-Dimethyl-2-sulphanilamidopyrimidine	Generator
4-Amino-N-(2,6-dimethyl-4-pyrimidinyl)benzenesulphonamide	Generator
4-Amino-N-(4,6-dimethyl-pyrimidin-2-yl)-benzenesulphonamide	Generator
4-Amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulphonamide	Generator
6-(4'-Aminobenzol-sulphonamido)-2,4-dimethylpyrimidin	Generator
N-(4,6-Dimethyl-2-pyrimidyl)sulphanilamide	Generator
N(1)-(4,6-Dimethyl-2-pyrimidinyl)sulphanilamide	Generator
N(1)-(4,6-Dimethyl-2-pyrimidyl)sulphanilamide	Generator
Sulphadimethyldiazine	Generator
Sulphadimidina	Generator
Sulphadimidine	Generator
Sulphadimidinum	Generator
Sulphametazina	Generator
Sulphametazyny	Generator
Sulphamethazone	Generator
Sulphamezathine	Generator
Sulfadimezine	MeSH, HMDB

Chemical Formula

C₁₂H₁₄N₄O₂S

Average Molecular Weight

278.33

Monoisotopic Molecular Weight

278.083746402

IUPAC Name

4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzene-1-sulfonamide

Traditional Name

sulfamethazine

CAS Registry Number

57-68-1

SMILES

CC1=CC(C)=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=N1

InChI Identifier

InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)

InChI Key

ASWVTGNCAZCNNR-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
Pyrimidine
Organosulfonic acid amide
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Heteroaromatic compound
Aminosulfonyl compound
Sulfonyl
Azacycle
Organoheterocyclic compound
Amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Primary amine
Organosulfur compound
Organonitrogen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

sulfonamide (CHEBI:102265 )
pyrimidines (CHEBI:102265 )
sulfonamide antibiotic (CHEBI:102265 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Extracellular (HMDB: HMDB0015522)

Source

Exogenous

Exogenous (HMDB: HMDB0015522)

Process

Not Available

Role

Industrial application

Pharmaceutical industry

Antimicrobial agent

Anti-infective (HMDB: HMDB0015522)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	198.5 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.23 g/L	Not Available
LogP	0.89	BIOBYTE (1995)

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	Not Available	161.714	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000817

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.23 g/L	ALOGPS
logP	0.43	ALOGPS
logP	0.65	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	6.99	ChemAxon
pKa (Strongest Basic)	2.04	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	73.38 m³·mol⁻¹	ChemAxon
Polarizability	28.8 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
DarkChem	[M+H]+	165.075	31661259
DarkChem	[M-H]-	166.549	31661259
DeepCCS	[M+H]+	166.384	30932474
DeepCCS	[M-H]-	164.026	30932474
DeepCCS	[M-2H]-	196.912	30932474
DeepCCS	[M+Na]+	172.477	30932474
AllCCS	[M+H]+	164.0	32859911
AllCCS	[M+H-H2O]+	160.3	32859911
AllCCS	[M+NH4]+	167.3	32859911
AllCCS	[M+Na]+	168.3	32859911
AllCCS	[M-H]-	161.9	32859911
AllCCS	[M+Na-2H]-	161.9	32859911
AllCCS	[M+HCOO]-	162.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sulfamethazine	CC1=CC(C)=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=N1	4144.7	Standard polar	33892256
Sulfamethazine	CC1=CC(C)=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=N1	2597.0	Standard non polar	33892256
Sulfamethazine	CC1=CC(C)=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=N1	2605.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sulfamethazine,1TMS,isomer #1	CC1=CC(C)=NC(NS(=O)(=O)C2=CC=C(N[Si](C)(C)C)C=C2)=N1	2852.2	Semi standard non polar	33892256
Sulfamethazine,1TMS,isomer #1	CC1=CC(C)=NC(NS(=O)(=O)C2=CC=C(N[Si](C)(C)C)C=C2)=N1	2551.0	Standard non polar	33892256
Sulfamethazine,1TMS,isomer #1	CC1=CC(C)=NC(NS(=O)(=O)C2=CC=C(N[Si](C)(C)C)C=C2)=N1	3838.1	Standard polar	33892256
Sulfamethazine,1TMS,isomer #2	CC1=CC(C)=NC(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N)C=C2)=N1	2596.4	Semi standard non polar	33892256
Sulfamethazine,1TMS,isomer #2	CC1=CC(C)=NC(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N)C=C2)=N1	2501.9	Standard non polar	33892256
Sulfamethazine,1TMS,isomer #2	CC1=CC(C)=NC(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N)C=C2)=N1	3979.8	Standard polar	33892256
Sulfamethazine,2TMS,isomer #1	CC1=CC(C)=NC(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N[Si](C)(C)C)C=C2)=N1	2614.7	Semi standard non polar	33892256
Sulfamethazine,2TMS,isomer #1	CC1=CC(C)=NC(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N[Si](C)(C)C)C=C2)=N1	2630.8	Standard non polar	33892256
Sulfamethazine,2TMS,isomer #1	CC1=CC(C)=NC(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N[Si](C)(C)C)C=C2)=N1	3475.3	Standard polar	33892256
Sulfamethazine,2TMS,isomer #2	CC1=CC(C)=NC(NS(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)=N1	2630.4	Semi standard non polar	33892256
Sulfamethazine,2TMS,isomer #2	CC1=CC(C)=NC(NS(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)=N1	2639.5	Standard non polar	33892256
Sulfamethazine,2TMS,isomer #2	CC1=CC(C)=NC(NS(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)=N1	3588.1	Standard polar	33892256
Sulfamethazine,3TMS,isomer #1	CC1=CC(C)=NC(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)=N1	2499.0	Semi standard non polar	33892256
Sulfamethazine,3TMS,isomer #1	CC1=CC(C)=NC(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)=N1	2759.0	Standard non polar	33892256
Sulfamethazine,3TMS,isomer #1	CC1=CC(C)=NC(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)=N1	3311.1	Standard polar	33892256
Sulfamethazine,1TBDMS,isomer #1	CC1=CC(C)=NC(NS(=O)(=O)C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)=N1	3069.8	Semi standard non polar	33892256
Sulfamethazine,1TBDMS,isomer #1	CC1=CC(C)=NC(NS(=O)(=O)C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)=N1	2769.9	Standard non polar	33892256
Sulfamethazine,1TBDMS,isomer #1	CC1=CC(C)=NC(NS(=O)(=O)C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)=N1	3849.1	Standard polar	33892256
Sulfamethazine,1TBDMS,isomer #2	CC1=CC(C)=NC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N)C=C2)=N1	2865.0	Semi standard non polar	33892256
Sulfamethazine,1TBDMS,isomer #2	CC1=CC(C)=NC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N)C=C2)=N1	2723.3	Standard non polar	33892256
Sulfamethazine,1TBDMS,isomer #2	CC1=CC(C)=NC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N)C=C2)=N1	3934.3	Standard polar	33892256
Sulfamethazine,2TBDMS,isomer #1	CC1=CC(C)=NC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)=N1	3061.7	Semi standard non polar	33892256
Sulfamethazine,2TBDMS,isomer #1	CC1=CC(C)=NC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)=N1	3086.2	Standard non polar	33892256
Sulfamethazine,2TBDMS,isomer #1	CC1=CC(C)=NC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)=N1	3544.1	Standard polar	33892256
Sulfamethazine,2TBDMS,isomer #2	CC1=CC(C)=NC(NS(=O)(=O)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=N1	3148.6	Semi standard non polar	33892256
Sulfamethazine,2TBDMS,isomer #2	CC1=CC(C)=NC(NS(=O)(=O)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=N1	3070.2	Standard non polar	33892256
Sulfamethazine,2TBDMS,isomer #2	CC1=CC(C)=NC(NS(=O)(=O)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=N1	3606.7	Standard polar	33892256
Sulfamethazine,3TBDMS,isomer #1	CC1=CC(C)=NC(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)=N1	3208.3	Semi standard non polar	33892256
Sulfamethazine,3TBDMS,isomer #1	CC1=CC(C)=NC(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)=N1	3448.5	Standard non polar	33892256
Sulfamethazine,3TBDMS,isomer #1	CC1=CC(C)=NC(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)=N1	3458.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Sulfamethazine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-6920000000-a13c01d2bec3edc41354	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sulfamethazine 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 - Sulfamethazine LC-ESI-QTOF , positive-QTOF	splash10-0pk9-2970000000-abb9e31dc053c1d21884	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfamethazine LC-ESI-QTOF , positive-QTOF	splash10-0zi0-0590000000-2e8e1e943731aa842e16	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfamethazine LC-ESI-QTOF , positive-QTOF	splash10-0kmi-0950000000-9e91e580b580594989a0	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfamethazine LC-ESI-QTOF , positive-QTOF	splash10-00di-0920000000-216c25f077b257c6979d	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfamethazine LC-ESI-QTOF , positive-QTOF	splash10-00di-0900000000-127b8b6e862f77ce8c13	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfamethazine LC-ESI-QTOF , positive-QTOF	splash10-004i-0090000000-4841dadd912e95b736ce	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfamethazine LC-ESI-ITFT , positive-QTOF	splash10-000i-0910000000-fbf298bf77be3c0c7d4a	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfamethazine LC-ESI-ITFT , positive-QTOF	splash10-004i-0090000000-92cfb9d3f1565228cb1b	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfamethazine LC-ESI-ITFT , positive-QTOF	splash10-004i-0690000000-6900746badf188ab1500	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfamethazine LC-ESI-ITFT , positive-QTOF	splash10-0abi-1910000000-5d3d9cc74470d1da9673	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfamethazine LC-ESI-ITFT , positive-QTOF	splash10-0abc-3900000000-10a72542fb3fce7c8e67	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfamethazine LC-ESI-ITFT , positive-QTOF	splash10-05fu-5900000000-0ad8b99c3c478536a01e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfamethazine LC-ESI-ITFT , positive-QTOF	splash10-0avl-8900000000-d30171fd393f511058d6	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfamethazine LC-ESI-ITFT , positive-QTOF	splash10-004i-0090000000-bf48a8bbb6d06696db15	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfamethazine LC-ESI-ITFT , positive-QTOF	splash10-004i-0690000000-4789a5291d234b5d0375	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfamethazine LC-ESI-ITFT , positive-QTOF	splash10-0abi-1910000000-2364d173d7cd8dae0c76	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfamethazine LC-ESI-ITFT , positive-QTOF	splash10-0abc-3900000000-330131b76908d2b6ec6d	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfamethazine LC-ESI-ITFT , positive-QTOF	splash10-05fu-6900000000-0437ddca2816d4b382ad	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfamethazine LC-ESI-ITFT , positive-QTOF	splash10-0603-7900000000-71014d7adacf773403b4	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfamethazine 10V, Positive-QTOF	splash10-004i-0190000000-00e6d87c3b30a2c4cb91	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfamethazine 20V, Positive-QTOF	splash10-0adi-1950000000-789548469cba1e744cd0	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfamethazine 40V, Positive-QTOF	splash10-06fr-9500000000-912f06e7583c387fefbe	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfamethazine 10V, Negative-QTOF	splash10-004i-0090000000-7c8b49420ed82f7767a5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfamethazine 20V, Negative-QTOF	splash10-004i-0290000000-66824a2df87f75830773	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfamethazine 40V, Negative-QTOF	splash10-0596-6900000000-4887ad72b8bb59f56122	2016-08-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01582	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01582	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB01582

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB010660

KNApSAcK ID

Not Available

Chemspider ID

5136

KEGG Compound ID

C19530

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Sulfadimidine

METLIN ID

Not Available

PubChem Compound

5327

PDB ID

Not Available

ChEBI ID

102265

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

Not Available

Showing metabocard for Sulfamethazine (HMDB0015522)

MOL for HMDB0015522 (Sulfamethazine)

3D MOL for HMDB0015522 (Sulfamethazine)

3D SDF for HMDB0015522 (Sulfamethazine)

3D-SDF for HMDB0015522 (Sulfamethazine)

PDB for HMDB0015522 (Sulfamethazine)

3D PDB for HMDB0015522 (Sulfamethazine)

SMILES for HMDB0015522 (Sulfamethazine)

INCHI for HMDB0015522 (Sulfamethazine)

Structure for HMDB0015522 (Sulfamethazine)

3D Structure for HMDB0015522 (Sulfamethazine)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra