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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:49 UTC

Update Date

2022-03-07 02:51:36 UTC

HMDB ID

HMDB0014408

Secondary Accession Numbers

HMDB14408

Metabolite Identification

Common Name

Sulfisoxazole

Description

Sulfisoxazole is only found in individuals that have used or taken this drug. It is a short-acting sulfonamide antibacterial with activity against a wide range of gram- negative and gram-positive organisms. [PubChem]Sulfisoxazole is a competitive inhibitor of the enzyme dihydropteroate synthetase. It inhibits bacterial synthesis of dihydrofolic acid by preventing the condensation of the pteridine with para-aminobenzoic acid (PABA), a substrate of the enzyme dihydropteroate synthetase. The inhibited reaction is necessary in these organisms for the synthesis of folic acid.

Structure

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

HMDB0014408
     RDKit          3D
Sulfisoxazole
 31 32  0  0  0  0  0  0  0  0999 V2000
    4.0069    2.1941    0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7991    1.4707    0.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7258    1.9524    1.2988 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9179    0.9779    1.5673 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4119   -0.1567    1.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8612   -1.4743    1.2411 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1419   -2.1105   -0.0025 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.6007   -2.1329   -1.3132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5124   -3.5172    0.3586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5803   -1.0894   -0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6244    0.0009   -0.9694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7375    0.8137   -1.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8543    0.5251   -0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0008    1.3567   -0.4539 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8353   -0.5614    0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7187   -1.3646    0.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6268    0.1242    0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5503   -0.8872   -0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7596    3.2291   -0.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4489    1.6394   -0.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7295    2.2562    1.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0640   -2.0705    2.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7532    0.2193   -1.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7837    1.6730   -1.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9281    2.3793   -0.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9782    0.9724   -0.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7332   -0.7570    1.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6997   -2.2171    1.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5137   -1.8386    0.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2564   -1.0690   -1.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6088   -0.5382    0.0350 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
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  5 17  2  0
 17 18  1  0
 17  2  1  0
 16 10  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  6 22  1  0
 11 23  1  0
 12 24  1  0
 14 25  1  0
 14 26  1  0
 15 27  1  0
 16 28  1  0
 18 29  1  0
 18 30  1  0
 18 31  1  0
M  END

263
  Mrv0541 02231214332D          

 18 19  0  0  0  0            999 V2000
    2.4751    0.6631    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2758    2.7212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    0.6631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    1.4882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0828    2.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -2.6369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -0.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9433    1.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4953    2.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -0.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -0.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1148    0.7581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -1.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3158    2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 17  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014408

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3

> <INCHI_KEY>
NHUHCSRWZMLRLA-UHFFFAOYSA-N

> <FORMULA>
C11H13N3O3S

> <MOLECULAR_WEIGHT>
267.304

> <EXACT_MASS>
267.067761987

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
26.92608944822496

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-N-(dimethyl-1,2-oxazol-5-yl)benzene-1-sulfonamide

> <ALOGPS_LOGP>
1.14

> <JCHEM_LOGP>
0.7306131126666664

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.804935006005729

> <JCHEM_PKA_STRONGEST_BASIC>
2.1668008239015366

> <JCHEM_POLAR_SURFACE_AREA>
98.22

> <JCHEM_REFRACTIVITY>
67.91860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ganda

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0014408
     RDKit          3D
Sulfisoxazole
 31 32  0  0  0  0  0  0  0  0999 V2000
    4.0069    2.1941    0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7991    1.4707    0.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7258    1.9524    1.2988 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9179    0.9779    1.5673 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4119   -0.1567    1.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8612   -1.4743    1.2411 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1419   -2.1105   -0.0025 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.6007   -2.1329   -1.3132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5124   -3.5172    0.3586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5803   -1.0894   -0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6244    0.0009   -0.9694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7375    0.8137   -1.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8543    0.5251   -0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0008    1.3567   -0.4539 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8353   -0.5614    0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7187   -1.3646    0.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6268    0.1242    0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5503   -0.8872   -0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7596    3.2291   -0.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4489    1.6394   -0.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7295    2.2562    1.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0640   -2.0705    2.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7532    0.2193   -1.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7837    1.6730   -1.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9281    2.3793   -0.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9782    0.9724   -0.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7332   -0.7570    1.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6997   -2.2171    1.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5137   -1.8386    0.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2564   -1.0690   -1.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6088   -0.5382    0.0350 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
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  5 17  2  0
 17 18  1  0
 17  2  1  0
 16 10  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  6 22  1  0
 11 23  1  0
 12 24  1  0
 14 25  1  0
 14 26  1  0
 15 27  1  0
 16 28  1  0
 18 29  1  0
 18 30  1  0
 18 31  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 263                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0       4.620   1.238   0.000  0.00  0.00           S+0
HETATM    2  O   UNK     0       6.115   5.080   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       3.080   1.238   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       6.160   1.238   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0       4.620   2.778   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0       7.621   5.400   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       4.620  -4.922   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       4.620  -0.302   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.954   3.548   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.361   2.922   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.391   4.066   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.286  -1.072   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.954  -1.072   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.681   1.415   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.286  -2.612   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.954  -2.612   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.620  -3.382   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.923   3.905   0.000  0.00  0.00           C+0
CONECT    1    3    4    5    8                                             
CONECT    2    6    9                                                       
CONECT    3    1                                                            
CONECT    4    1                                                            
CONECT    5    1    9                                                       
CONECT    6    2   11                                                       
CONECT    7   17                                                            
CONECT    8    1   12   13                                                  
CONECT    9    2    5   10                                                  
CONECT   10    9   11   14                                                  
CONECT   11    6   10   18                                                  
CONECT   12    8   15                                                       
CONECT   13    8   16                                                       
CONECT   14   10                                                            
CONECT   15   12   17                                                       
CONECT   16   13   17                                                       
CONECT   17    7   15   16                                                  
CONECT   18   11                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

COMPND    HMDB0014408
HETATM    1  C1  UNL     1       4.007   2.194   0.177  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.799   1.471   0.685  1.00  0.00           C  
HETATM    3  N1  UNL     1       1.726   1.952   1.299  1.00  0.00           N  
HETATM    4  O1  UNL     1       0.918   0.978   1.567  1.00  0.00           O  
HETATM    5  C3  UNL     1       1.412  -0.157   1.153  1.00  0.00           C  
HETATM    6  N2  UNL     1       0.861  -1.474   1.241  1.00  0.00           N  
HETATM    7  S1  UNL     1      -0.142  -2.111  -0.003  1.00  0.00           S  
HETATM    8  O2  UNL     1       0.601  -2.133  -1.313  1.00  0.00           O  
HETATM    9  O3  UNL     1      -0.512  -3.517   0.359  1.00  0.00           O  
HETATM   10  C4  UNL     1      -1.580  -1.089  -0.132  1.00  0.00           C  
HETATM   11  C5  UNL     1      -1.624   0.001  -0.969  1.00  0.00           C  
HETATM   12  C6  UNL     1      -2.737   0.814  -1.087  1.00  0.00           C  
HETATM   13  C7  UNL     1      -3.854   0.525  -0.337  1.00  0.00           C  
HETATM   14  N3  UNL     1      -5.001   1.357  -0.454  1.00  0.00           N  
HETATM   15  C8  UNL     1      -3.835  -0.561   0.509  1.00  0.00           C  
HETATM   16  C9  UNL     1      -2.719  -1.365   0.618  1.00  0.00           C  
HETATM   17  C10 UNL     1       2.627   0.124   0.577  1.00  0.00           C  
HETATM   18  C11 UNL     1       3.550  -0.887  -0.037  1.00  0.00           C  
HETATM   19  H1  UNL     1       3.760   3.229  -0.129  1.00  0.00           H  
HETATM   20  H2  UNL     1       4.449   1.639  -0.650  1.00  0.00           H  
HETATM   21  H3  UNL     1       4.729   2.256   1.020  1.00  0.00           H  
HETATM   22  H4  UNL     1       1.064  -2.070   2.070  1.00  0.00           H  
HETATM   23  H5  UNL     1      -0.753   0.219  -1.549  1.00  0.00           H  
HETATM   24  H6  UNL     1      -2.784   1.673  -1.742  1.00  0.00           H  
HETATM   25  H7  UNL     1      -4.928   2.379  -0.654  1.00  0.00           H  
HETATM   26  H8  UNL     1      -5.978   0.972  -0.343  1.00  0.00           H  
HETATM   27  H9  UNL     1      -4.733  -0.757   1.084  1.00  0.00           H  
HETATM   28  H10 UNL     1      -2.700  -2.217   1.280  1.00  0.00           H  
HETATM   29  H11 UNL     1       3.514  -1.839   0.535  1.00  0.00           H  
HETATM   30  H12 UNL     1       3.256  -1.069  -1.073  1.00  0.00           H  
HETATM   31  H13 UNL     1       4.609  -0.538   0.035  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3    3   17
CONECT    3    4
CONECT    4    5
CONECT    5    6   17   17
CONECT    6    7   22
CONECT    7    8    8    9    9
CONECT    7   10
CONECT   10   11   11   16
CONECT   11   12   23
CONECT   12   13   13   24
CONECT   13   14   15
CONECT   14   25   26
CONECT   15   16   16   27
CONECT   16   28
CONECT   17   18
CONECT   18   29   30   31
END

HMDB0014408
     RDKit          3D
Sulfisoxazole
 31 32  0  0  0  0  0  0  0  0999 V2000
    4.0069    2.1941    0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7991    1.4707    0.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7258    1.9524    1.2988 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9179    0.9779    1.5673 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4119   -0.1567    1.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8612   -1.4743    1.2411 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1419   -2.1105   -0.0025 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.6007   -2.1329   -1.3132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5124   -3.5172    0.3586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5803   -1.0894   -0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6244    0.0009   -0.9694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7375    0.8137   -1.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8543    0.5251   -0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0008    1.3567   -0.4539 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8353   -0.5614    0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7187   -1.3646    0.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6268    0.1242    0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5503   -0.8872   -0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7596    3.2291   -0.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4489    1.6394   -0.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7295    2.2562    1.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0640   -2.0705    2.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7532    0.2193   -1.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7837    1.6730   -1.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9281    2.3793   -0.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9782    0.9724   -0.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7332   -0.7570    1.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6997   -2.2171    1.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5137   -1.8386    0.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2564   -1.0690   -1.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6088   -0.5382    0.0350 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
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  5 17  2  0
 17 18  1  0
 17  2  1  0
 16 10  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  6 22  1  0
 11 23  1  0
 12 24  1  0
 14 25  1  0
 14 26  1  0
 15 27  1  0
 16 28  1  0
 18 29  1  0
 18 30  1  0
 18 31  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,4-Dimethyl-5-sulfanilamidoisoxazole	ChEBI
3,4-Dimethyl-5-sulfonamidoisoxazole	ChEBI
3,4-Dimethyl-5-sulphanilamidoisoxazole	ChEBI
3,4-Dimethyl-5-sulphonamidoisoxazole	ChEBI
3,4-Dimethylisoxazole-5-sulfanilamide	ChEBI
3,4-Dimethylisoxazole-5-sulphanilamide	ChEBI
4-Amino-N-(3,4-dimethyl-5-isoxazolyl)benzenesulfonamide	ChEBI
4-Amino-N-(3,4-dimethyl-5-isoxazolyl)benzenesulphonamide	ChEBI
5-(4-Aminophenylsulfonamido)-3,4-dimethylisoxazole	ChEBI
5-(p-Aminobenzenesulfonamido)-3,4-dimethylisoxazole	ChEBI
5-(p-Aminobenzenesulphonamido)-3,4-dimethylisoxazole	ChEBI
5-Sulfanilamido-3,4-dimethylisoxazole	ChEBI
5-Sulphanilamido-3,4-dimethyl-isoxazole	ChEBI
N'-(3,4)dimethylisoxazol-5-yl-sulphanilamide	ChEBI
N(1)-(3,4-Dimethyl-5-isoxazolyl)sulfanilamide	ChEBI
N(1)-(3,4-Dimethyl-5-isoxazolyl)sulphanilamide	ChEBI
Sulfadimethylisoxazole	ChEBI
Sulfafurazol	ChEBI
Sulfafurazole	ChEBI
Sulfafurazolum	ChEBI
Sulfaisoxazole	ChEBI
Sulfasoxazole	ChEBI
Sulfisonazole	ChEBI
Sulfisoxasole	ChEBI
Sulfisoxazol	ChEBI
Sulfofurazole	ChEBI
Sulphadimethylisoxazole	ChEBI
Sulphafurazol	ChEBI
Sulphafurazole	ChEBI
Sulphaisoxazole	ChEBI
Sulphisoxazol	ChEBI
Sulphofurazole	ChEBI
Gantrisin	Kegg
5-(4-Aminophenylsulphonamido)-3,4-dimethylisoxazole	Generator
5-Sulphanilamido-3,4-dimethylisoxazole	Generator
5-Sulfanilamido-3,4-dimethyl-isoxazole	Generator
N'-(3,4)dimethylisoxazol-5-yl-sulfanilamide	Generator
Sulphafurazolum	Generator
Sulphasoxazole	Generator
Sulphisonazole	Generator
Sulphisoxasole	Generator
Sulphisoxazole	Generator
Sulfisoxazole dialamine	HMDB
Sulfisoxazole diolamine	HMDB
Ammonium salt sulfisoxazole	HMDB
Diolamine, sulfisoxazole	HMDB
Roche brand OF sulfisoxazole	HMDB
Sulfasoxizole	HMDB
Sulfisoxazole roche brand	HMDB
Sulfisoxazole, monosodium salt	HMDB
TL-Azole	HMDB
V-Sul	HMDB
Pediatric, gantrisin	HMDB
Sulfisoxazole, ammonium salt	HMDB
Sulfisoxazole, monolithium salt	HMDB
TL Azole	HMDB
V Sul	HMDB
Gantrisin pediatric	HMDB
Monolithium salt sulfisoxazole	HMDB
Sulfisoxazole, monosodium, monomesylate salt	HMDB
Vangard brand OF sulfisoxazole	HMDB
FNA brand OF sulfisoxazole	HMDB
Monosodium salt sulfisoxazole	HMDB
Neoxazoi	HMDB
Roche brand OF sulfisoxazole acetate	HMDB
Roche brand OF sulfisoxazole diolamine	HMDB
Sulfadimethyloxazole	HMDB
Sulfafurazol fna	HMDB
Sulfisoxazole, triammonium salt	HMDB
Triammonium salt sulfisoxazole	HMDB
Zenith brand OF sulfisoxazole	HMDB

Chemical Formula

C₁₁H₁₃N₃O₃S

Average Molecular Weight

267.304

Monoisotopic Molecular Weight

267.067761987

IUPAC Name

4-amino-N-(dimethyl-1,2-oxazol-5-yl)benzene-1-sulfonamide

Traditional Name

ganda

CAS Registry Number

127-69-5

SMILES

CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C

InChI Identifier

InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3

InChI Key

NHUHCSRWZMLRLA-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
Organosulfonic acid amide
Azole
Isoxazole
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Aminosulfonyl compound
Heteroaromatic compound
Organoheterocyclic compound
Azacycle
Oxacycle
Organonitrogen compound
Organic nitrogen compound
Organic oxygen compound
Amine
Primary amine
Organosulfur compound
Organopnictogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

sulfonamide (CHEBI:102484 )
isoxazoles (CHEBI:102484 )
sulfonamide antibiotic (CHEBI:102484 )

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

Membrane (HMDB: HMDB0014408)

Source

Exogenous

Exogenous (HMDB: HMDB0014408)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	194 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.31 g/L	Not Available
LogP	0.9	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	Not Available	159.088	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000824

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.31 g/L	ALOGPS
logP	1.14	ALOGPS
logP	0.73	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	5.8	ChemAxon
pKa (Strongest Basic)	2.17	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	98.22 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	67.92 m³·mol⁻¹	ChemAxon
Polarizability	26.93 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]+	161.671	31661259
DarkChem	[M-H]-	163.354	31661259
DeepCCS	[M+H]+	162.332	30932474
DeepCCS	[M-H]-	159.974	30932474
DeepCCS	[M-2H]-	192.86	30932474
DeepCCS	[M+Na]+	168.425	30932474
AllCCS	[M+H]+	160.7	32859911
AllCCS	[M+H-H2O]+	157.1	32859911
AllCCS	[M+NH4]+	164.1	32859911
AllCCS	[M+Na]+	165.1	32859911
AllCCS	[M-H]-	158.3	32859911
AllCCS	[M+Na-2H]-	158.4	32859911
AllCCS	[M+HCOO]-	158.5	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.	4.65 minutes	32390414
Predicted by Siyang on May 30, 2022	10.2901 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.35 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1068.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	250.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	100.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	160.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	48.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	261.2 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	425.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	95.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	761.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	243.6 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	985.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	225.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	304.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	342.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	246.1 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	195.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sulfisoxazole	CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C	3959.8	Standard polar	33892256
Sulfisoxazole	CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C	2526.1	Standard non polar	33892256
Sulfisoxazole	CC1=NOC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1C	2468.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sulfisoxazole,1TMS,isomer #1	CC1=NOC(NS(=O)(=O)C2=CC=C(N[Si](C)(C)C)C=C2)=C1C	2793.8	Semi standard non polar	33892256
Sulfisoxazole,1TMS,isomer #1	CC1=NOC(NS(=O)(=O)C2=CC=C(N[Si](C)(C)C)C=C2)=C1C	2501.5	Standard non polar	33892256
Sulfisoxazole,1TMS,isomer #1	CC1=NOC(NS(=O)(=O)C2=CC=C(N[Si](C)(C)C)C=C2)=C1C	3742.4	Standard polar	33892256
Sulfisoxazole,1TMS,isomer #2	CC1=NOC(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N)C=C2)=C1C	2568.7	Semi standard non polar	33892256
Sulfisoxazole,1TMS,isomer #2	CC1=NOC(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N)C=C2)=C1C	2428.0	Standard non polar	33892256
Sulfisoxazole,1TMS,isomer #2	CC1=NOC(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N)C=C2)=C1C	3702.1	Standard polar	33892256
Sulfisoxazole,2TMS,isomer #1	CC1=NOC(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N[Si](C)(C)C)C=C2)=C1C	2616.7	Semi standard non polar	33892256
Sulfisoxazole,2TMS,isomer #1	CC1=NOC(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N[Si](C)(C)C)C=C2)=C1C	2571.7	Standard non polar	33892256
Sulfisoxazole,2TMS,isomer #1	CC1=NOC(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N[Si](C)(C)C)C=C2)=C1C	3155.0	Standard polar	33892256
Sulfisoxazole,2TMS,isomer #2	CC1=NOC(NS(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)=C1C	2666.3	Semi standard non polar	33892256
Sulfisoxazole,2TMS,isomer #2	CC1=NOC(NS(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)=C1C	2611.2	Standard non polar	33892256
Sulfisoxazole,2TMS,isomer #2	CC1=NOC(NS(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)=C1C	3479.8	Standard polar	33892256
Sulfisoxazole,3TMS,isomer #1	CC1=NOC(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)=C1C	2568.7	Semi standard non polar	33892256
Sulfisoxazole,3TMS,isomer #1	CC1=NOC(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)=C1C	2719.4	Standard non polar	33892256
Sulfisoxazole,3TMS,isomer #1	CC1=NOC(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)=C1C	2989.2	Standard polar	33892256
Sulfisoxazole,1TBDMS,isomer #1	CC1=NOC(NS(=O)(=O)C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)=C1C	3047.2	Semi standard non polar	33892256
Sulfisoxazole,1TBDMS,isomer #1	CC1=NOC(NS(=O)(=O)C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)=C1C	2724.8	Standard non polar	33892256
Sulfisoxazole,1TBDMS,isomer #1	CC1=NOC(NS(=O)(=O)C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)=C1C	3731.6	Standard polar	33892256
Sulfisoxazole,1TBDMS,isomer #2	CC1=NOC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N)C=C2)=C1C	2860.1	Semi standard non polar	33892256
Sulfisoxazole,1TBDMS,isomer #2	CC1=NOC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N)C=C2)=C1C	2652.4	Standard non polar	33892256
Sulfisoxazole,1TBDMS,isomer #2	CC1=NOC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N)C=C2)=C1C	3675.5	Standard polar	33892256
Sulfisoxazole,2TBDMS,isomer #1	CC1=NOC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)=C1C	3145.8	Semi standard non polar	33892256
Sulfisoxazole,2TBDMS,isomer #1	CC1=NOC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)=C1C	3035.0	Standard non polar	33892256
Sulfisoxazole,2TBDMS,isomer #1	CC1=NOC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)=C1C	3248.2	Standard polar	33892256
Sulfisoxazole,2TBDMS,isomer #2	CC1=NOC(NS(=O)(=O)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=C1C	3212.2	Semi standard non polar	33892256
Sulfisoxazole,2TBDMS,isomer #2	CC1=NOC(NS(=O)(=O)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=C1C	3042.1	Standard non polar	33892256
Sulfisoxazole,2TBDMS,isomer #2	CC1=NOC(NS(=O)(=O)C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=C1C	3497.1	Standard polar	33892256
Sulfisoxazole,3TBDMS,isomer #1	CC1=NOC(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)=C1C	3322.7	Semi standard non polar	33892256
Sulfisoxazole,3TBDMS,isomer #1	CC1=NOC(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)=C1C	3418.2	Standard non polar	33892256
Sulfisoxazole,3TBDMS,isomer #1	CC1=NOC(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)=C1C	3173.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Sulfisoxazole GC-MS (Non-derivatized) - 70eV, Positive	splash10-0900-9730000000-37990b4248c5baa9e04d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sulfisoxazole 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 - Sulfisoxazole LC-ESI-qTof , Positive-QTOF	splash10-0a4i-5911100000-18e92b64e6fb25ed4e6d	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfisoxazole LC-ESI-QTOF , positive-QTOF	splash10-0a4i-3900000000-23eed4bc89bcf24079bd	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfisoxazole , positive-QTOF	splash10-0aor-1930000000-47a2d9042541d8f86f85	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfisoxazole , positive-QTOF	splash10-0a4i-2930000000-9fc0d3e8e143637637e8	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfisoxazole , positive-QTOF	splash10-0a4i-5911100000-18e92b64e6fb25ed4e6d	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfisoxazole 30V, Positive-QTOF	splash10-00dr-0950000000-f72ff7fcf12328285baa	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfisoxazole 90V, Negative-QTOF	splash10-03fr-9100000000-f9b4074ff0dbce87a4f1	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfisoxazole 75V, Negative-QTOF	splash10-08i0-9400000000-2ee13954a7c301283cde	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfisoxazole 45V, Negative-QTOF	splash10-00di-1920000000-5c4914f2b37d11a0b20d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfisoxazole 90V, Positive-QTOF	splash10-03fr-9100000000-1fbacdbcfcd2419945ab	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfisoxazole 60V, Positive-QTOF	splash10-05fr-5900000000-1f2cdce7f1727b5849cb	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfisoxazole 60V, Negative-QTOF	splash10-05fr-5900000000-8f3543901af074ef0b8c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfisoxazole 45V, Positive-QTOF	splash10-00di-1920000000-1c6ddf7859a7d4c57dc7	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfisoxazole 30V, Negative-QTOF	splash10-00dr-0950000000-e80c5daa56061b891587	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfisoxazole 15V, Negative-QTOF	splash10-014i-0390000000-7a0e174c86b909bba0c7	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfisoxazole 75V, Positive-QTOF	splash10-0aou-9700000000-fe3300abd7bed628067c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfisoxazole 90V, Positive-QTOF	splash10-066r-9400000000-92ddd6dff24e64160967	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfisoxazole 30V, Positive-QTOF	splash10-0a4i-0900000000-9cea617b589f13ee970f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Sulfisoxazole 15V, Positive-QTOF	splash10-0a4i-0920000000-e05fbd5cf080af27accf	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfisoxazole 10V, Positive-QTOF	splash10-0gb9-0190000000-67fdd03c85b2a068b40a	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfisoxazole 20V, Positive-QTOF	splash10-0uxr-2390000000-541f0c03f60a901170c5	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfisoxazole 40V, Positive-QTOF	splash10-0uyi-9010000000-ed61e7aa315127ee534d	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfisoxazole 10V, Negative-QTOF	splash10-014i-0090000000-3fea2cb8533f6dac809a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfisoxazole 20V, Negative-QTOF	splash10-014i-9360000000-9a2a000e0d0fc02729a6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sulfisoxazole 40V, Negative-QTOF	splash10-0a4l-9800000000-4c399debcac1dfd41d87	2016-08-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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 DB00263	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00263	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00263

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

5151

KEGG Compound ID

C07318

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Sulfisoxazole

METLIN ID

Not Available

PubChem Compound

5344

PDB ID

Not Available

ChEBI ID

102484

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)

Download (PDF)

General References

Not Available

Enzymes

Enzyme Details

1. Cytochrome P450 2C9

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. This enzyme contributes to the wide pharmacokinetics variability of the metabolism of drugs such as S-warfarin, diclofenac, phenytoin, tolbutamide and losartan.
Gene Name:: CYP2C9
Uniprot ID:: P11712
Molecular weight:: 55627.365

References

Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]

Showing metabocard for Sulfisoxazole (HMDB0014408)

MOL for HMDB0014408 (Sulfisoxazole)

3D MOL for HMDB0014408 (Sulfisoxazole)

3D SDF for HMDB0014408 (Sulfisoxazole)

3D-SDF for HMDB0014408 (Sulfisoxazole)

PDB for HMDB0014408 (Sulfisoxazole)

3D PDB for HMDB0014408 (Sulfisoxazole)

SMILES for HMDB0014408 (Sulfisoxazole)

INCHI for HMDB0014408 (Sulfisoxazole)

Structure for HMDB0014408 (Sulfisoxazole)

3D Structure for HMDB0014408 (Sulfisoxazole)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References