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Showing metabocard for Sulfathiazole (HMDB0015619)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (1) Show 1 proteinXML
enzymes (1) Show 1 protein
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:52 UTC
Update Date2022-03-07 02:52:03 UTC
HMDB IDHMDB0015619
Secondary Accession Numbers
  • HMDB15619
Metabolite Identification
Common NameSulfathiazole
DescriptionSulfathiazole, also known as sulphathiazolum or alphadol, 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. Sulfathiazole is a moderately basic compound (based on its pKa). Sulfathiazole is only found in individuals that have used or taken this drug. Dietary nitrite enhances the production of the desamino metabolite of sulfathiazole. The intermediate leading to the desamino metabolite of sulfamethazine is weakly mutagenic in the Ames test (Nelson et al., 1987; Paulson et al., 1987). Metabolism of sulfonamide drugs in animals includes conjugation at the N4-position (acetyl, sulfate, glucuronic acid, and glucose), conjugation at the N1-position (sulfate and glucuronic acid), removal of the p-amino group (formation of the desamino metabolite), ring hydroxylation, and conjugation of the ring hydroxylation products.
Structure
Data?1582753317
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0015619 (Sulfathiazole)


  Mrv0541 02241214202D          

 16 17  0  0  0  0            999 V2000
   -1.5356    7.2402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    5.5902    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9097    4.8757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7347    6.3047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    5.1777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041    3.8678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492    3.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242    3.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693    3.8678    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
Download

3D MOL for HMDB0015619 (Sulfathiazole)

HMDB0015619
     RDKit          3D
Sulfathiazole
 25 26  0  0  0  0  0  0  0  0999 V2000
    3.7134    2.0212    0.4290 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7039    1.0243    0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5512    1.1580    1.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5518    0.2047    1.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7152   -0.9163    0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4636   -2.1751    0.2494 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.2094   -3.5091    0.0752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2355   -2.2075    1.5543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5939   -1.9721   -1.0211 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4330   -0.7994   -0.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4624    0.1763   -0.0943 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2908    1.1549   -0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1237    1.1464   -1.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6516   -0.3064   -2.0974 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8729   -1.0616   -0.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8589   -0.0983   -0.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    1.8293    0.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5022    2.9551    0.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3911    2.0259    1.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440    0.3054    1.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6759   -2.6587   -1.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3544    1.9956    0.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8878    1.8963   -1.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182   -1.9483   -1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7644   -0.2409   -0.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  5 15  1  0
 15 16  2  0
 16  2  1  0
 14 10  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  4 20  1  0
  9 21  1  0
 12 22  1  0
 13 23  1  0
 15 24  1  0
 16 25  1  0
M  END
Download

3D SDF for HMDB0015619 (Sulfathiazole)


  Mrv0541 02241214202D          

 16 17  0  0  0  0            999 V2000
   -1.5356    7.2402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    5.5902    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9097    4.8757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7347    6.3047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    5.1777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041    3.8678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492    3.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242    3.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693    3.8678    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015619

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12)

> <INCHI_KEY>
JNMRHUJNCSQMMB-UHFFFAOYSA-N

> <FORMULA>
C9H9N3O2S2

> <MOLECULAR_WEIGHT>
255.317

> <EXACT_MASS>
255.013617927

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
23.956081096495996

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-N-(1,3-thiazol-2-yl)benzene-1-sulfonamide

> <ALOGPS_LOGP>
0.88

> <JCHEM_LOGP>
0.9750279313333333

> <ALOGPS_LOGS>
-2.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.928461642797793

> <JCHEM_PKA_STRONGEST_BASIC>
2.0410297063103355

> <JCHEM_POLAR_SURFACE_AREA>
85.08

> <JCHEM_REFRACTIVITY>
62.272299999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thiazamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0015619 (Sulfathiazole)

HMDB0015619
     RDKit          3D
Sulfathiazole
 25 26  0  0  0  0  0  0  0  0999 V2000
    3.7134    2.0212    0.4290 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7039    1.0243    0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5512    1.1580    1.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5518    0.2047    1.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7152   -0.9163    0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4636   -2.1751    0.2494 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.2094   -3.5091    0.0752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2355   -2.2075    1.5543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5939   -1.9721   -1.0211 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4330   -0.7994   -0.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4624    0.1763   -0.0943 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2908    1.1549   -0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1237    1.1464   -1.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6516   -0.3064   -2.0974 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8729   -1.0616   -0.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8589   -0.0983   -0.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    1.8293    0.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5022    2.9551    0.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3911    2.0259    1.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440    0.3054    1.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6759   -2.6587   -1.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3544    1.9956    0.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8878    1.8963   -1.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182   -1.9483   -1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7644   -0.2409   -0.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  5 15  1  0
 15 16  2  0
 16  2  1  0
 14 10  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  4 20  1  0
  9 21  1  0
 12 22  1  0
 13 23  1  0
 15 24  1  0
 16 25  1  0
M  END
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PDB for HMDB0015619 (Sulfathiazole)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  N   UNK     0      -2.866  13.515   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -1.533  12.745   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.199  13.515   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.135  12.745   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.135  11.205   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.199  10.435   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.533  11.205   0.000  0.00  0.00           C+0
HETATM    8  S   UNK     0       2.468  10.435   0.000  0.00  0.00           S+0
HETATM    9  O   UNK     0       1.698   9.101   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       3.238  11.769   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0       3.802   9.665   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       3.802   8.125   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       5.048   7.220   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       4.572   5.755   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.032   5.755   0.000  0.00  0.00           C+0
HETATM   16  S   UNK     0       2.556   7.220   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   12                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END
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3D PDB for HMDB0015619 (Sulfathiazole)

COMPND    HMDB0015619
HETATM    1  N1  UNL     1       3.713   2.021   0.429  1.00  0.00           N  
HETATM    2  C1  UNL     1       2.704   1.024   0.397  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.551   1.158   1.144  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.552   0.205   1.133  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.715  -0.916   0.349  1.00  0.00           C  
HETATM    6  S1  UNL     1      -0.464  -2.175   0.249  1.00  0.00           S  
HETATM    7  O1  UNL     1       0.209  -3.509   0.075  1.00  0.00           O  
HETATM    8  O2  UNL     1      -1.236  -2.208   1.554  1.00  0.00           O  
HETATM    9  N2  UNL     1      -1.594  -1.972  -1.021  1.00  0.00           N  
HETATM   10  C5  UNL     1      -2.433  -0.799  -0.988  1.00  0.00           C  
HETATM   11  N3  UNL     1      -2.462   0.176  -0.094  1.00  0.00           N  
HETATM   12  C6  UNL     1      -3.291   1.155  -0.233  1.00  0.00           C  
HETATM   13  C7  UNL     1      -4.124   1.146  -1.321  1.00  0.00           C  
HETATM   14  S2  UNL     1      -3.652  -0.306  -2.097  1.00  0.00           S  
HETATM   15  C8  UNL     1       1.873  -1.062  -0.407  1.00  0.00           C  
HETATM   16  C9  UNL     1       2.859  -0.098  -0.383  1.00  0.00           C  
HETATM   17  H1  UNL     1       4.664   1.829   0.054  1.00  0.00           H  
HETATM   18  H2  UNL     1       3.502   2.955   0.831  1.00  0.00           H  
HETATM   19  H3  UNL     1       1.391   2.026   1.770  1.00  0.00           H  
HETATM   20  H4  UNL     1      -0.344   0.305   1.714  1.00  0.00           H  
HETATM   21  H5  UNL     1      -1.676  -2.659  -1.783  1.00  0.00           H  
HETATM   22  H6  UNL     1      -3.354   1.996   0.488  1.00  0.00           H  
HETATM   23  H7  UNL     1      -4.888   1.896  -1.595  1.00  0.00           H  
HETATM   24  H8  UNL     1       2.018  -1.948  -1.037  1.00  0.00           H  
HETATM   25  H9  UNL     1       3.764  -0.241  -0.992  1.00  0.00           H  
CONECT    1    2   17   18
CONECT    2    3    3   16
CONECT    3    4   19
CONECT    4    5    5   20
CONECT    5    6   15
CONECT    6    7    7    8    8
CONECT    6    9
CONECT    9   10   21
CONECT   10   11   11   14
CONECT   11   12
CONECT   12   13   13   22
CONECT   13   14   23
CONECT   15   16   16   24
CONECT   16   25
END
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SMILES for HMDB0015619 (Sulfathiazole)

NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CS1
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INCHI for HMDB0015619 (Sulfathiazole)

InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12)
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Synonyms
ValueSource
2-(p-Aminobenzenesulfonamido)thiazoleChEBI
2-(p-Aminobenzenesulphonamido)thiazoleChEBI
2-(Sulfanilylamino)thiazoleChEBI
2-SulfanilamidothiazolChEBI
2-SulfanilamidothiazoleChEBI
2-SulfonamidothiazoleChEBI
4-Amino-N-2-thiazolylbenzenesulfonamideChEBI
N(1)-2-ThiazolylsulfanilamideChEBI
SulfanilamidothiazoleChEBI
SulfathiazolChEBI
SulfathiazolumChEBI
SulfatiazolChEBI
SulfthiazoleChEBI
SulphathiazoleChEBI
2-(Sulphanilylamino)thiazoleGenerator
2-SulphanilamidothiazolGenerator
2-SulphanilamidothiazoleGenerator
2-SulphonamidothiazoleGenerator
4-Amino-N-2-thiazolylbenzenesulphonamideGenerator
N(1)-2-ThiazolylsulphanilamideGenerator
SulphanilamidothiazoleGenerator
SulphathiazolGenerator
SulphathiazolumGenerator
SulphatiazolGenerator
SulphthiazoleGenerator
Sodium sulfathiazoleHMDB
AlphadolHMDB
NorsulfazoleHMDB
Sulfathiazole, monosodium saltHMDB
Sulfathiazole sodiumMeSH
Chemical FormulaC9H9N3O2S2
Average Molecular Weight255.317
Monoisotopic Molecular Weight255.013617927
IUPAC Name4-amino-N-(1,3-thiazol-2-yl)benzene-1-sulfonamide
Traditional Namethiazamide
CAS Registry Number72-14-0
SMILES
NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CS1
InChI Identifier
InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12)
InChI KeyJNMRHUJNCSQMMB-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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzenesulfonamides
Direct ParentAminobenzenesulfonamides
Alternative Parents
Substituents
  • Aminobenzenesulfonamide
  • Benzenesulfonyl group
  • Aniline or substituted anilines
  • Organosulfonic acid amide
  • Azole
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Sulfonyl
  • Thiazole
  • Aminosulfonyl compound
  • Heteroaromatic compound
  • Organoheterocyclic compound
  • Azacycle
  • Organonitrogen compound
  • Amine
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organosulfur compound
  • Organopnictogen compound
  • Primary amine
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point189 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP0.05HANSCH,C ET AL. (1995)
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M+H]+Not Available150.755http://allccs.zhulab.cn/database/detail?ID=AllCCS00000822
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.92 g/LALOGPS
logP0.88ALOGPS
logP0.98ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)6.93ChemAxon
pKa (Strongest Basic)2.04ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area85.08 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity62.27 m³·mol⁻¹ChemAxon
Polarizability23.96 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+156.46631661259
DarkChem[M-H]-155.85931661259
DeepCCS[M+H]+155.15930932474
DeepCCS[M-H]-152.80130932474
DeepCCS[M-2H]-186.41230932474
DeepCCS[M+Na]+161.31230932474
AllCCS[M+H]+156.032859911
AllCCS[M+H-H2O]+152.232859911
AllCCS[M+NH4]+159.632859911
AllCCS[M+Na]+160.632859911
AllCCS[M-H]-150.732859911
AllCCS[M+Na-2H]-150.832859911
AllCCS[M+HCOO]-151.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
SulfathiazoleNC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CS14243.7Standard polar33892256
SulfathiazoleNC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CS12498.4Standard non polar33892256
SulfathiazoleNC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CS12755.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Sulfathiazole,1TMS,isomer #1C[Si](C)(C)NC1=CC=C(S(=O)(=O)NC2=NC=CS2)C=C12818.4Semi standard non polar33892256
Sulfathiazole,1TMS,isomer #1C[Si](C)(C)NC1=CC=C(S(=O)(=O)NC2=NC=CS2)C=C12490.5Standard non polar33892256
Sulfathiazole,1TMS,isomer #1C[Si](C)(C)NC1=CC=C(S(=O)(=O)NC2=NC=CS2)C=C13662.2Standard polar33892256
Sulfathiazole,1TMS,isomer #2C[Si](C)(C)N(C1=NC=CS1)S(=O)(=O)C1=CC=C(N)C=C12576.5Semi standard non polar33892256
Sulfathiazole,1TMS,isomer #2C[Si](C)(C)N(C1=NC=CS1)S(=O)(=O)C1=CC=C(N)C=C12409.2Standard non polar33892256
Sulfathiazole,1TMS,isomer #2C[Si](C)(C)N(C1=NC=CS1)S(=O)(=O)C1=CC=C(N)C=C13794.9Standard polar33892256
Sulfathiazole,2TMS,isomer #1C[Si](C)(C)N(C1=CC=C(S(=O)(=O)NC2=NC=CS2)C=C1)[Si](C)(C)C2671.7Semi standard non polar33892256
Sulfathiazole,2TMS,isomer #1C[Si](C)(C)N(C1=CC=C(S(=O)(=O)NC2=NC=CS2)C=C1)[Si](C)(C)C2621.7Standard non polar33892256
Sulfathiazole,2TMS,isomer #1C[Si](C)(C)N(C1=CC=C(S(=O)(=O)NC2=NC=CS2)C=C1)[Si](C)(C)C3426.6Standard polar33892256
Sulfathiazole,2TMS,isomer #2C[Si](C)(C)NC1=CC=C(S(=O)(=O)N(C2=NC=CS2)[Si](C)(C)C)C=C12592.6Semi standard non polar33892256
Sulfathiazole,2TMS,isomer #2C[Si](C)(C)NC1=CC=C(S(=O)(=O)N(C2=NC=CS2)[Si](C)(C)C)C=C12535.1Standard non polar33892256
Sulfathiazole,2TMS,isomer #2C[Si](C)(C)NC1=CC=C(S(=O)(=O)N(C2=NC=CS2)[Si](C)(C)C)C=C13253.0Standard polar33892256
Sulfathiazole,3TMS,isomer #1C[Si](C)(C)N(C1=CC=C(S(=O)(=O)N(C2=NC=CS2)[Si](C)(C)C)C=C1)[Si](C)(C)C2493.0Semi standard non polar33892256
Sulfathiazole,3TMS,isomer #1C[Si](C)(C)N(C1=CC=C(S(=O)(=O)N(C2=NC=CS2)[Si](C)(C)C)C=C1)[Si](C)(C)C2663.0Standard non polar33892256
Sulfathiazole,3TMS,isomer #1C[Si](C)(C)N(C1=CC=C(S(=O)(=O)N(C2=NC=CS2)[Si](C)(C)C)C=C1)[Si](C)(C)C3072.7Standard polar33892256
Sulfathiazole,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=C(S(=O)(=O)NC2=NC=CS2)C=C13056.0Semi standard non polar33892256
Sulfathiazole,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=C(S(=O)(=O)NC2=NC=CS2)C=C12722.5Standard non polar33892256
Sulfathiazole,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=C(S(=O)(=O)NC2=NC=CS2)C=C13675.0Standard polar33892256
Sulfathiazole,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C1=NC=CS1)S(=O)(=O)C1=CC=C(N)C=C12829.6Semi standard non polar33892256
Sulfathiazole,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C1=NC=CS1)S(=O)(=O)C1=CC=C(N)C=C12650.6Standard non polar33892256
Sulfathiazole,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C1=NC=CS1)S(=O)(=O)C1=CC=C(N)C=C13751.0Standard polar33892256
Sulfathiazole,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CC=C(S(=O)(=O)NC2=NC=CS2)C=C1)[Si](C)(C)C(C)(C)C3159.2Semi standard non polar33892256
Sulfathiazole,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CC=C(S(=O)(=O)NC2=NC=CS2)C=C1)[Si](C)(C)C(C)(C)C3052.2Standard non polar33892256
Sulfathiazole,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CC=C(S(=O)(=O)NC2=NC=CS2)C=C1)[Si](C)(C)C(C)(C)C3423.2Standard polar33892256
Sulfathiazole,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=CC=C(S(=O)(=O)N(C2=NC=CS2)[Si](C)(C)C(C)(C)C)C=C13095.1Semi standard non polar33892256
Sulfathiazole,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=CC=C(S(=O)(=O)N(C2=NC=CS2)[Si](C)(C)C(C)(C)C)C=C13012.7Standard non polar33892256
Sulfathiazole,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1=CC=C(S(=O)(=O)N(C2=NC=CS2)[Si](C)(C)C(C)(C)C)C=C13312.6Standard polar33892256
Sulfathiazole,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CC=C(S(=O)(=O)N(C2=NC=CS2)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C3217.1Semi standard non polar33892256
Sulfathiazole,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CC=C(S(=O)(=O)N(C2=NC=CS2)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C3343.2Standard non polar33892256
Sulfathiazole,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CC=C(S(=O)(=O)N(C2=NC=CS2)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C3215.6Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Sulfathiazole GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9310000000-362c90cbc34ebb5b96b12017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sulfathiazole GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sulfathiazole GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Sulfathiazole LC-ESI-qTof , Positive-QTOFsplash10-0a4i-1960000000-7ebf58709da8be9d0d9d2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sulfathiazole LC-ESI-ITFT , negative-QTOFsplash10-0a4i-0900000000-3d0cdd49066827cafa832017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sulfathiazole LC-ESI-ITFT , negative-QTOFsplash10-0udi-0090000000-f7971b44ce42877150412017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sulfathiazole LC-ESI-ITFT , negative-QTOFsplash10-0pb9-2940000000-2d9aef67398dcb851e422017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sulfathiazole LC-ESI-ITFT , negative-QTOFsplash10-0a4i-5900000000-f03cbf45fd1ef6844bea2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sulfathiazole LC-ESI-ITFT , negative-QTOFsplash10-0a4j-9500000000-1d1e5ab23f50f3e1a8ef2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sulfathiazole LC-ESI-ITFT , negative-QTOFsplash10-0002-9100000000-02aff95420f40ac161b72017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sulfathiazole LC-ESI-ITFT , negative-QTOFsplash10-01ot-9000000000-518c1b2f38e7b707d3d82017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sulfathiazole LC-ESI-ITFT , negative-QTOFsplash10-0udi-0090000000-4629341fc578b9d3ca3f2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sulfathiazole LC-ESI-ITFT , negative-QTOFsplash10-0pb9-2950000000-54cf4b489c407b1da7bf2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sulfathiazole LC-ESI-ITFT , negative-QTOFsplash10-0a4i-3900000000-d906641906d22ec2d5902017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sulfathiazole LC-ESI-ITFT , negative-QTOFsplash10-0a4j-9800000000-f53d35a00a8692390b262017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sulfathiazole LC-ESI-ITFT , negative-QTOFsplash10-0002-9100000000-7587cac1009d6df32f992017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sulfathiazole LC-ESI-ITFT , negative-QTOFsplash10-01ot-9000000000-38916267be638c54890a2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sulfathiazole LC-ESI-ITFT , negative-QTOFsplash10-0a4i-0900000000-886ee9e3260c7b7583cb2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sulfathiazole LC-ESI-QQ , negative-QTOFsplash10-0udi-0090000000-67d88e77f2bf9487a1ec2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sulfathiazole LC-ESI-QQ , negative-QTOFsplash10-0pb9-4980000000-f023f391d35f708b88c62017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sulfathiazole LC-ESI-QQ , negative-QTOFsplash10-0a4j-7900000000-b7781621336d485b51d52017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Sulfathiazole LC-ESI-QQ , negative-QTOFsplash10-0002-9200000000-c1ee875d073a3fcaacfb2017-09-14HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulfathiazole 10V, Positive-QTOFsplash10-0a4i-0190000000-f7b98b823e57554243222016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulfathiazole 20V, Positive-QTOFsplash10-0a4i-1960000000-d9192bae4b60058d3be62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulfathiazole 40V, Positive-QTOFsplash10-0gdi-9100000000-ef96452c43a2c843adae2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulfathiazole 10V, Negative-QTOFsplash10-0udi-0090000000-b2d69fef9b223ffc317e2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulfathiazole 20V, Negative-QTOFsplash10-0gvk-4890000000-5d5edc4b46d5d1bbc8052016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sulfathiazole 40V, Negative-QTOFsplash10-0006-9310000000-89b3a9fe5f952285541c2016-08-04Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB06147 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB06147 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB06147
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID5148
KEGG Compound IDC11169
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkSulfathiazole
METLIN IDNot Available
PubChem Compound5340
PDB IDYTZ
ChEBI ID9337
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General ReferencesNot Available

Enzymes

Enzyme Details
1. Cytochrome P450 19A1
General function:
Involved in monooxygenase activity
Specific function:
Catalyzes the formation of aromatic C18 estrogens from C19 androgens.
Gene Name:
CYP19A1
Uniprot ID:
P11511
Molecular weight:
57882.48
References
  1. Ji K, Choi K, Lee S, Park S, Khim JS, Jo EH, Choi K, Zhang X, Giesy JP: Effects of sulfathiazole, oxytetracycline and chlortetracycline on steroidogenesis in the human adrenocarcinoma (H295R) cell line and freshwater fish Oryzias latipes. J Hazard Mater. 2010 Oct 15;182(1-3):494-502. doi: 10.1016/j.jhazmat.2010.06.059. Epub 2010 Jun 19. [PubMed:20630653 ]