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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:41:29 UTC

Update Date

2021-09-26 23:04:21 UTC

HMDB ID

HMDB0252016

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ethiazide

Description

6-chloro-3-ethyl-1,1-dioxo-3,4-dihydro-2H-1λ⁶,2,4-benzothiadiazine-7-sulfonamide belongs to the class of organic compounds known as 1,2,4-benzothiadiazine-1,1-dioxides. These are aromatic heterocyclic compounds containing a 1,2,4-benzothiadiazine ring system with two S=O bonds at the 1-position. Based on a literature review very few articles have been published on 6-chloro-3-ethyl-1,1-dioxo-3,4-dihydro-2H-1λ⁶,2,4-benzothiadiazine-7-sulfonamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ethiazide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ethiazide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0252016
     RDKit          3D
Ethiazide
 31 32  0  0  0  0  0  0  0  0999 V2000
   -4.0207    1.3164    1.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7931    0.0593    0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3812   -0.0144   -0.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4192   -0.0085    0.7478 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0313   -0.0973    0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8904    0.4316    1.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2338    0.3236    1.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4216    0.9686    2.2129 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6909   -0.2794   -0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4031   -0.3745   -0.3419 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.0370    1.2470   -0.4014 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6459   -1.0281   -1.6452 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0701   -1.0756    0.8029 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7916   -0.7988   -0.9434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4227   -0.7013   -0.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7362   -1.3634   -1.8122 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.6874   -0.6046   -3.1059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3427   -2.8021   -2.0364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2924   -1.2834   -1.0741 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8245    2.2338    0.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0877    1.3387    1.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4328    1.3176    1.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5297    0.0315   -0.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0257   -0.7956    0.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2356    0.8180   -1.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200    0.0612    1.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5429    0.9100    2.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3844    1.9047   -0.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2739    1.5729    0.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0939   -1.2741   -1.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3420   -2.0337   -0.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 10 13  2  0
  9 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  2  0
 16 19  1  0
 19  3  1  0
 15  5  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  4 26  1  0
  6 27  1  0
 11 28  1  0
 11 29  1  0
 14 30  1  0
 19 31  1  0
M  END


  Mrv1572004221605112D          

 19 20  0  0  0  0            999 V2000
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416   -2.3784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163   -2.3784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  2  1  0  0  0  0
 10  5  1  0  0  0  0
 12  6  1  0  0  0  0
 12  9  1  0  0  0  0
 13  9  1  0  0  0  0
 18  7  1  0  0  0  0
 18 11  1  0  0  0  0
 18 14  2  0  0  0  0
 18 15  2  0  0  0  0
 19  8  1  0  0  0  0
 19 13  1  0  0  0  0
 19 16  2  0  0  0  0
 19 17  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252016

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1NC2=C(C=C(C(Cl)=C2)S(N)(=O)=O)S(=O)(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C9H12ClN3O4S2/c1-2-9-12-6-3-5(10)7(18(11,14)15)4-8(6)19(16,17)13-9/h3-4,9,12-13H,2H2,1H3,(H2,11,14,15)

> <INCHI_KEY>
VXLCNTLWWUDBSO-UHFFFAOYSA-N

> <FORMULA>
C9H12ClN3O4S2

> <MOLECULAR_WEIGHT>
325.78

> <EXACT_MASS>
324.9957759

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
29.500024253837992

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-chloro-3-ethyl-1,1-dioxo-3,4-dihydro-2H-1λ⁶,2,4-benzothiadiazine-7-sulfonamide

> <ALOGPS_LOGP>
0.48

> <JCHEM_LOGP>
0.29078823533333337

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.786497156720992

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.067053696571563

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7299537766013584

> <JCHEM_POLAR_SURFACE_AREA>
118.35999999999999

> <JCHEM_REFRACTIVITY>
72.4207

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
salta

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252016
     RDKit          3D
Ethiazide
 31 32  0  0  0  0  0  0  0  0999 V2000
   -4.0207    1.3164    1.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7931    0.0593    0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3812   -0.0144   -0.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4192   -0.0085    0.7478 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0313   -0.0973    0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8904    0.4316    1.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2338    0.3236    1.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4216    0.9686    2.2129 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6909   -0.2794   -0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4031   -0.3745   -0.3419 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.0370    1.2470   -0.4014 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6459   -1.0281   -1.6452 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0701   -1.0756    0.8029 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7916   -0.7988   -0.9434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4227   -0.7013   -0.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7362   -1.3634   -1.8122 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.6874   -0.6046   -3.1059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3427   -2.8021   -2.0364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2924   -1.2834   -1.0741 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8245    2.2338    0.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0877    1.3387    1.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4328    1.3176    1.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5297    0.0315   -0.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0257   -0.7956    0.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2356    0.8180   -1.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200    0.0612    1.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5429    0.9100    2.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3844    1.9047   -0.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2739    1.5729    0.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0939   -1.2741   -1.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3420   -2.0337   -0.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 10 13  2  0
  9 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  2  0
 16 19  1  0
 19  3  1  0
 15  5  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  4 26  1  0
  6 27  1  0
 11 28  1  0
 11 29  1  0
 14 30  1  0
 19 31  1  0
M  END

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10 Cl   UNK     0      -2.667  -0.000   0.000  0.00  0.00          Cl+0
HETATM   11  N   UNK     0      -4.001  -3.850   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       2.667  -0.000   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       4.001  -2.310   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0      -3.437  -1.746   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -1.897  -4.414   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       1.944  -4.440   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       3.390  -4.440   0.000  0.00  0.00           O+0
HETATM   18  S   UNK     0      -2.667  -3.080   0.000  0.00  0.00           S+0
HETATM   19  S   UNK     0       2.667  -3.080   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    9                                                       
CONECT    3    5    6                                                       
CONECT    4    7    8                                                       
CONECT    5    3    7   10                                                  
CONECT    6    3    8   12                                                  
CONECT    7    4    5   18                                                  
CONECT    8    4    6   19                                                  
CONECT    9    2   12   13                                                  
CONECT   10    5                                                            
CONECT   11   18                                                            
CONECT   12    6    9                                                       
CONECT   13    9   19                                                       
CONECT   14   18                                                            
CONECT   15   18                                                            
CONECT   16   19                                                            
CONECT   17   19                                                            
CONECT   18    7   11   14   15                                             
CONECT   19    8   13   16   17                                             
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END

COMPND    HMDB0252016
HETATM    1  C1  UNL     1      -4.021   1.316   1.007  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.793   0.059   0.201  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.381  -0.014  -0.334  1.00  0.00           C  
HETATM    4  N1  UNL     1      -1.419  -0.008   0.748  1.00  0.00           N  
HETATM    5  C4  UNL     1      -0.031  -0.097   0.484  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.890   0.432   1.397  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.234   0.324   1.103  1.00  0.00           C  
HETATM    8 CL1  UNL     1       3.422   0.969   2.213  1.00  0.00          CL  
HETATM    9  C7  UNL     1       2.691  -0.279  -0.045  1.00  0.00           C  
HETATM   10  S1  UNL     1       4.403  -0.375  -0.342  1.00  0.00           S  
HETATM   11  N2  UNL     1       5.037   1.247  -0.401  1.00  0.00           N  
HETATM   12  O1  UNL     1       4.646  -1.028  -1.645  1.00  0.00           O  
HETATM   13  O2  UNL     1       5.070  -1.076   0.803  1.00  0.00           O  
HETATM   14  C8  UNL     1       1.792  -0.799  -0.943  1.00  0.00           C  
HETATM   15  C9  UNL     1       0.423  -0.701  -0.666  1.00  0.00           C  
HETATM   16  S2  UNL     1      -0.736  -1.363  -1.812  1.00  0.00           S  
HETATM   17  O3  UNL     1      -0.687  -0.605  -3.106  1.00  0.00           O  
HETATM   18  O4  UNL     1      -0.343  -2.802  -2.036  1.00  0.00           O  
HETATM   19  N3  UNL     1      -2.292  -1.283  -1.074  1.00  0.00           N  
HETATM   20  H1  UNL     1      -3.824   2.234   0.425  1.00  0.00           H  
HETATM   21  H2  UNL     1      -5.088   1.339   1.300  1.00  0.00           H  
HETATM   22  H3  UNL     1      -3.433   1.318   1.942  1.00  0.00           H  
HETATM   23  H4  UNL     1      -4.530   0.032  -0.627  1.00  0.00           H  
HETATM   24  H5  UNL     1      -4.026  -0.796   0.878  1.00  0.00           H  
HETATM   25  H6  UNL     1      -2.236   0.818  -1.030  1.00  0.00           H  
HETATM   26  H7  UNL     1      -1.720   0.061   1.750  1.00  0.00           H  
HETATM   27  H8  UNL     1       0.543   0.910   2.307  1.00  0.00           H  
HETATM   28  H9  UNL     1       4.384   1.905  -0.851  1.00  0.00           H  
HETATM   29  H10 UNL     1       5.274   1.573   0.551  1.00  0.00           H  
HETATM   30  H11 UNL     1       2.094  -1.274  -1.844  1.00  0.00           H  
HETATM   31  H12 UNL     1      -2.342  -2.034  -0.349  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3   23   24
CONECT    3    4   19   25
CONECT    4    5   26
CONECT    5    6    6   15
CONECT    6    7   27
CONECT    7    8    9    9
CONECT    9   10   14
CONECT   10   11   12   12   13
CONECT   10   13
CONECT   11   28   29
CONECT   14   15   15   30
CONECT   15   16
CONECT   16   17   17   18   18
CONECT   16   19
CONECT   19   31
END

HMDB0252016
     RDKit          3D
Ethiazide
 31 32  0  0  0  0  0  0  0  0999 V2000
   -4.0207    1.3164    1.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7931    0.0593    0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3812   -0.0144   -0.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4192   -0.0085    0.7478 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0313   -0.0973    0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8904    0.4316    1.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2338    0.3236    1.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4216    0.9686    2.2129 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6909   -0.2794   -0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4031   -0.3745   -0.3419 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.0370    1.2470   -0.4014 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6459   -1.0281   -1.6452 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0701   -1.0756    0.8029 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7916   -0.7988   -0.9434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4227   -0.7013   -0.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7362   -1.3634   -1.8122 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.6874   -0.6046   -3.1059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3427   -2.8021   -2.0364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2924   -1.2834   -1.0741 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8245    2.2338    0.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0877    1.3387    1.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4328    1.3176    1.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5297    0.0315   -0.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0257   -0.7956    0.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2356    0.8180   -1.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200    0.0612    1.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5429    0.9100    2.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3844    1.9047   -0.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2739    1.5729    0.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0939   -1.2741   -1.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3420   -2.0337   -0.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 10 13  2  0
  9 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  2  0
 16 19  1  0
 19  3  1  0
 15  5  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  4 26  1  0
  6 27  1  0
 11 28  1  0
 11 29  1  0
 14 30  1  0
 19 31  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-Chloro-3-ethyl-1,1-dioxo-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulphonamide	Generator
6-Chloro-3-ethyl-1,1-dioxo-3,4-dihydro-2H-1λ⁶,2,4-benzothiadiazine-7-sulphonamide	Generator

Chemical Formula

C₉H₁₂ClN₃O₄S₂

Average Molecular Weight

325.78

Monoisotopic Molecular Weight

324.9957759

IUPAC Name

6-chloro-3-ethyl-1,1-dioxo-3,4-dihydro-2H-1λ⁶,2,4-benzothiadiazine-7-sulfonamide

Traditional Name

salta

CAS Registry Number

Not Available

SMILES

CCC1NC2=C(C=C(C(Cl)=C2)S(N)(=O)=O)S(=O)(=O)N1

InChI Identifier

InChI=1S/C9H12ClN3O4S2/c1-2-9-12-6-3-5(10)7(18(11,14)15)4-8(6)19(16,17)13-9/h3-4,9,12-13H,2H2,1H3,(H2,11,14,15)

InChI Key

VXLCNTLWWUDBSO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,2,4-benzothiadiazine-1,1-dioxides. These are aromatic heterocyclic compounds containing a 1,2,4-benzothiadiazine ring system with two S=O bonds at the 1-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Thiadiazines

Sub Class

Benzothiadiazines

Direct Parent

1,2,4-benzothiadiazine-1,1-dioxides

Alternative Parents

Substituents

1,2,4-benzothiadiazine-1,1-dioxide
Secondary aliphatic/aromatic amine
Aryl chloride
Aryl halide
Organosulfonic acid amide
Benzenoid
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Aminosulfonyl compound
Sulfonyl
Secondary amine
Azacycle
Organic oxide
Amine
Organopnictogen compound
Organosulfur compound
Organonitrogen compound
Organochloride
Organohalogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.48	ALOGPS
logP	0.29	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	9.07	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	118.36 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	72.42 m³·mol⁻¹	ChemAxon
Polarizability	29.5 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	161.535	30932474
DeepCCS	[M-H]-	159.177	30932474
DeepCCS	[M-2H]-	193.186	30932474
DeepCCS	[M+Na]+	169.351	30932474
AllCCS	[M+H]+	168.2	32859911
AllCCS	[M+H-H2O]+	165.0	32859911
AllCCS	[M+NH4]+	171.1	32859911
AllCCS	[M+Na]+	171.9	32859911
AllCCS	[M-H]-	160.5	32859911
AllCCS	[M+Na-2H]-	160.6	32859911
AllCCS	[M+HCOO]-	160.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ethiazide	CCC1NC2=C(C=C(C(Cl)=C2)S(N)(=O)=O)S(=O)(=O)N1	4293.6	Standard polar	33892256
Ethiazide	CCC1NC2=C(C=C(C(Cl)=C2)S(N)(=O)=O)S(=O)(=O)N1	2952.0	Standard non polar	33892256
Ethiazide	CCC1NC2=C(C=C(C(Cl)=C2)S(N)(=O)=O)S(=O)(=O)N1	3281.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ethiazide,1TMS,isomer #1	CCC1NC2=CC(Cl)=C(S(=O)(=O)N[Si](C)(C)C)C=C2S(=O)(=O)N1	2959.9	Semi standard non polar	33892256
Ethiazide,1TMS,isomer #1	CCC1NC2=CC(Cl)=C(S(=O)(=O)N[Si](C)(C)C)C=C2S(=O)(=O)N1	2833.8	Standard non polar	33892256
Ethiazide,1TMS,isomer #1	CCC1NC2=CC(Cl)=C(S(=O)(=O)N[Si](C)(C)C)C=C2S(=O)(=O)N1	4224.8	Standard polar	33892256
Ethiazide,1TMS,isomer #2	CCC1NS(=O)(=O)C2=CC(S(N)(=O)=O)=C(Cl)C=C2N1[Si](C)(C)C	2867.9	Semi standard non polar	33892256
Ethiazide,1TMS,isomer #2	CCC1NS(=O)(=O)C2=CC(S(N)(=O)=O)=C(Cl)C=C2N1[Si](C)(C)C	2864.7	Standard non polar	33892256
Ethiazide,1TMS,isomer #2	CCC1NS(=O)(=O)C2=CC(S(N)(=O)=O)=C(Cl)C=C2N1[Si](C)(C)C	4408.1	Standard polar	33892256
Ethiazide,1TMS,isomer #3	CCC1NC2=CC(Cl)=C(S(N)(=O)=O)C=C2S(=O)(=O)N1[Si](C)(C)C	2864.2	Semi standard non polar	33892256
Ethiazide,1TMS,isomer #3	CCC1NC2=CC(Cl)=C(S(N)(=O)=O)C=C2S(=O)(=O)N1[Si](C)(C)C	2869.2	Standard non polar	33892256
Ethiazide,1TMS,isomer #3	CCC1NC2=CC(Cl)=C(S(N)(=O)=O)C=C2S(=O)(=O)N1[Si](C)(C)C	4529.7	Standard polar	33892256
Ethiazide,2TMS,isomer #1	CCC1NS(=O)(=O)C2=CC(S(=O)(=O)N[Si](C)(C)C)=C(Cl)C=C2N1[Si](C)(C)C	2864.7	Semi standard non polar	33892256
Ethiazide,2TMS,isomer #1	CCC1NS(=O)(=O)C2=CC(S(=O)(=O)N[Si](C)(C)C)=C(Cl)C=C2N1[Si](C)(C)C	2951.3	Standard non polar	33892256
Ethiazide,2TMS,isomer #1	CCC1NS(=O)(=O)C2=CC(S(=O)(=O)N[Si](C)(C)C)=C(Cl)C=C2N1[Si](C)(C)C	3777.2	Standard polar	33892256
Ethiazide,2TMS,isomer #2	CCC1NC2=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C2S(=O)(=O)N1	2925.0	Semi standard non polar	33892256
Ethiazide,2TMS,isomer #2	CCC1NC2=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C2S(=O)(=O)N1	3021.5	Standard non polar	33892256
Ethiazide,2TMS,isomer #2	CCC1NC2=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C2S(=O)(=O)N1	4130.5	Standard polar	33892256
Ethiazide,2TMS,isomer #3	CCC1NC2=CC(Cl)=C(S(=O)(=O)N[Si](C)(C)C)C=C2S(=O)(=O)N1[Si](C)(C)C	2892.3	Semi standard non polar	33892256
Ethiazide,2TMS,isomer #3	CCC1NC2=CC(Cl)=C(S(=O)(=O)N[Si](C)(C)C)C=C2S(=O)(=O)N1[Si](C)(C)C	2963.0	Standard non polar	33892256
Ethiazide,2TMS,isomer #3	CCC1NC2=CC(Cl)=C(S(=O)(=O)N[Si](C)(C)C)C=C2S(=O)(=O)N1[Si](C)(C)C	4046.7	Standard polar	33892256
Ethiazide,2TMS,isomer #4	CCC1N([Si](C)(C)C)C2=CC(Cl)=C(S(N)(=O)=O)C=C2S(=O)(=O)N1[Si](C)(C)C	2818.6	Semi standard non polar	33892256
Ethiazide,2TMS,isomer #4	CCC1N([Si](C)(C)C)C2=CC(Cl)=C(S(N)(=O)=O)C=C2S(=O)(=O)N1[Si](C)(C)C	3003.3	Standard non polar	33892256
Ethiazide,2TMS,isomer #4	CCC1N([Si](C)(C)C)C2=CC(Cl)=C(S(N)(=O)=O)C=C2S(=O)(=O)N1[Si](C)(C)C	4194.8	Standard polar	33892256
Ethiazide,3TMS,isomer #1	CCC1N([Si](C)(C)C)C2=CC(Cl)=C(S(=O)(=O)N[Si](C)(C)C)C=C2S(=O)(=O)N1[Si](C)(C)C	2824.4	Semi standard non polar	33892256
Ethiazide,3TMS,isomer #1	CCC1N([Si](C)(C)C)C2=CC(Cl)=C(S(=O)(=O)N[Si](C)(C)C)C=C2S(=O)(=O)N1[Si](C)(C)C	3120.1	Standard non polar	33892256
Ethiazide,3TMS,isomer #1	CCC1N([Si](C)(C)C)C2=CC(Cl)=C(S(=O)(=O)N[Si](C)(C)C)C=C2S(=O)(=O)N1[Si](C)(C)C	3664.2	Standard polar	33892256
Ethiazide,3TMS,isomer #2	CCC1NS(=O)(=O)C2=CC(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(Cl)C=C2N1[Si](C)(C)C	2867.4	Semi standard non polar	33892256
Ethiazide,3TMS,isomer #2	CCC1NS(=O)(=O)C2=CC(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(Cl)C=C2N1[Si](C)(C)C	3145.3	Standard non polar	33892256
Ethiazide,3TMS,isomer #2	CCC1NS(=O)(=O)C2=CC(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(Cl)C=C2N1[Si](C)(C)C	3678.4	Standard polar	33892256
Ethiazide,3TMS,isomer #3	CCC1NC2=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C2S(=O)(=O)N1[Si](C)(C)C	2932.6	Semi standard non polar	33892256
Ethiazide,3TMS,isomer #3	CCC1NC2=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C2S(=O)(=O)N1[Si](C)(C)C	3170.4	Standard non polar	33892256
Ethiazide,3TMS,isomer #3	CCC1NC2=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C2S(=O)(=O)N1[Si](C)(C)C	3997.8	Standard polar	33892256
Ethiazide,4TMS,isomer #1	CCC1N([Si](C)(C)C)C2=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C2S(=O)(=O)N1[Si](C)(C)C	2899.7	Semi standard non polar	33892256
Ethiazide,4TMS,isomer #1	CCC1N([Si](C)(C)C)C2=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C2S(=O)(=O)N1[Si](C)(C)C	3332.8	Standard non polar	33892256
Ethiazide,4TMS,isomer #1	CCC1N([Si](C)(C)C)C2=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C2S(=O)(=O)N1[Si](C)(C)C	3642.6	Standard polar	33892256
Ethiazide,1TBDMS,isomer #1	CCC1NC2=CC(Cl)=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)C=C2S(=O)(=O)N1	3237.1	Semi standard non polar	33892256
Ethiazide,1TBDMS,isomer #1	CCC1NC2=CC(Cl)=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)C=C2S(=O)(=O)N1	3091.7	Standard non polar	33892256
Ethiazide,1TBDMS,isomer #1	CCC1NC2=CC(Cl)=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)C=C2S(=O)(=O)N1	4264.3	Standard polar	33892256
Ethiazide,1TBDMS,isomer #2	CCC1NS(=O)(=O)C2=CC(S(N)(=O)=O)=C(Cl)C=C2N1[Si](C)(C)C(C)(C)C	3164.8	Semi standard non polar	33892256
Ethiazide,1TBDMS,isomer #2	CCC1NS(=O)(=O)C2=CC(S(N)(=O)=O)=C(Cl)C=C2N1[Si](C)(C)C(C)(C)C	3105.8	Standard non polar	33892256
Ethiazide,1TBDMS,isomer #2	CCC1NS(=O)(=O)C2=CC(S(N)(=O)=O)=C(Cl)C=C2N1[Si](C)(C)C(C)(C)C	4502.8	Standard polar	33892256
Ethiazide,1TBDMS,isomer #3	CCC1NC2=CC(Cl)=C(S(N)(=O)=O)C=C2S(=O)(=O)N1[Si](C)(C)C(C)(C)C	3157.9	Semi standard non polar	33892256
Ethiazide,1TBDMS,isomer #3	CCC1NC2=CC(Cl)=C(S(N)(=O)=O)C=C2S(=O)(=O)N1[Si](C)(C)C(C)(C)C	3103.0	Standard non polar	33892256
Ethiazide,1TBDMS,isomer #3	CCC1NC2=CC(Cl)=C(S(N)(=O)=O)C=C2S(=O)(=O)N1[Si](C)(C)C(C)(C)C	4624.8	Standard polar	33892256
Ethiazide,2TBDMS,isomer #1	CCC1NS(=O)(=O)C2=CC(S(=O)(=O)N[Si](C)(C)C(C)(C)C)=C(Cl)C=C2N1[Si](C)(C)C(C)(C)C	3370.3	Semi standard non polar	33892256
Ethiazide,2TBDMS,isomer #1	CCC1NS(=O)(=O)C2=CC(S(=O)(=O)N[Si](C)(C)C(C)(C)C)=C(Cl)C=C2N1[Si](C)(C)C(C)(C)C	3462.5	Standard non polar	33892256
Ethiazide,2TBDMS,isomer #1	CCC1NS(=O)(=O)C2=CC(S(=O)(=O)N[Si](C)(C)C(C)(C)C)=C(Cl)C=C2N1[Si](C)(C)C(C)(C)C	3822.2	Standard polar	33892256
Ethiazide,2TBDMS,isomer #2	CCC1NC2=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2S(=O)(=O)N1	3416.9	Semi standard non polar	33892256
Ethiazide,2TBDMS,isomer #2	CCC1NC2=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2S(=O)(=O)N1	3512.9	Standard non polar	33892256
Ethiazide,2TBDMS,isomer #2	CCC1NC2=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2S(=O)(=O)N1	4144.2	Standard polar	33892256
Ethiazide,2TBDMS,isomer #3	CCC1NC2=CC(Cl)=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)C=C2S(=O)(=O)N1[Si](C)(C)C(C)(C)C	3354.9	Semi standard non polar	33892256
Ethiazide,2TBDMS,isomer #3	CCC1NC2=CC(Cl)=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)C=C2S(=O)(=O)N1[Si](C)(C)C(C)(C)C	3468.5	Standard non polar	33892256
Ethiazide,2TBDMS,isomer #3	CCC1NC2=CC(Cl)=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)C=C2S(=O)(=O)N1[Si](C)(C)C(C)(C)C	4093.9	Standard polar	33892256
Ethiazide,2TBDMS,isomer #4	CCC1N([Si](C)(C)C(C)(C)C)C2=CC(Cl)=C(S(N)(=O)=O)C=C2S(=O)(=O)N1[Si](C)(C)C(C)(C)C	3312.5	Semi standard non polar	33892256
Ethiazide,2TBDMS,isomer #4	CCC1N([Si](C)(C)C(C)(C)C)C2=CC(Cl)=C(S(N)(=O)=O)C=C2S(=O)(=O)N1[Si](C)(C)C(C)(C)C	3498.4	Standard non polar	33892256
Ethiazide,2TBDMS,isomer #4	CCC1N([Si](C)(C)C(C)(C)C)C2=CC(Cl)=C(S(N)(=O)=O)C=C2S(=O)(=O)N1[Si](C)(C)C(C)(C)C	4276.1	Standard polar	33892256
Ethiazide,3TBDMS,isomer #1	CCC1N([Si](C)(C)C(C)(C)C)C2=CC(Cl)=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)C=C2S(=O)(=O)N1[Si](C)(C)C(C)(C)C	3502.0	Semi standard non polar	33892256
Ethiazide,3TBDMS,isomer #1	CCC1N([Si](C)(C)C(C)(C)C)C2=CC(Cl)=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)C=C2S(=O)(=O)N1[Si](C)(C)C(C)(C)C	3896.0	Standard non polar	33892256
Ethiazide,3TBDMS,isomer #1	CCC1N([Si](C)(C)C(C)(C)C)C2=CC(Cl)=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)C=C2S(=O)(=O)N1[Si](C)(C)C(C)(C)C	3802.4	Standard polar	33892256
Ethiazide,3TBDMS,isomer #2	CCC1NS(=O)(=O)C2=CC(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(Cl)C=C2N1[Si](C)(C)C(C)(C)C	3592.9	Semi standard non polar	33892256
Ethiazide,3TBDMS,isomer #2	CCC1NS(=O)(=O)C2=CC(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(Cl)C=C2N1[Si](C)(C)C(C)(C)C	3903.8	Standard non polar	33892256
Ethiazide,3TBDMS,isomer #2	CCC1NS(=O)(=O)C2=CC(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(Cl)C=C2N1[Si](C)(C)C(C)(C)C	3778.8	Standard polar	33892256
Ethiazide,3TBDMS,isomer #3	CCC1NC2=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2S(=O)(=O)N1[Si](C)(C)C(C)(C)C	3571.4	Semi standard non polar	33892256
Ethiazide,3TBDMS,isomer #3	CCC1NC2=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2S(=O)(=O)N1[Si](C)(C)C(C)(C)C	3921.5	Standard non polar	33892256
Ethiazide,3TBDMS,isomer #3	CCC1NC2=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2S(=O)(=O)N1[Si](C)(C)C(C)(C)C	4059.5	Standard polar	33892256
Ethiazide,4TBDMS,isomer #1	CCC1N([Si](C)(C)C(C)(C)C)C2=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2S(=O)(=O)N1[Si](C)(C)C(C)(C)C	3759.3	Semi standard non polar	33892256
Ethiazide,4TBDMS,isomer #1	CCC1N([Si](C)(C)C(C)(C)C)C2=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2S(=O)(=O)N1[Si](C)(C)C(C)(C)C	4334.5	Standard non polar	33892256
Ethiazide,4TBDMS,isomer #1	CCC1N([Si](C)(C)C(C)(C)C)C2=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2S(=O)(=O)N1[Si](C)(C)C(C)(C)C	3821.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ethiazide GC-MS (Non-derivatized) - 70eV, Positive	splash10-004j-5291000000-6ffe8b74c36a8fdf6704	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethiazide 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethiazide 10V, Positive-QTOF	splash10-004i-1009000000-06a99723ca828c710d24	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethiazide 20V, Positive-QTOF	splash10-00os-7179000000-c4641d91bc6ca7673517	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethiazide 40V, Positive-QTOF	splash10-003r-9380000000-acc3e86de7f2f5f85386	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethiazide 10V, Negative-QTOF	splash10-00di-1049000000-bc82fc2f4e81f27b00e2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethiazide 20V, Negative-QTOF	splash10-05di-9053000000-f128cebd19affa4d663f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethiazide 40V, Negative-QTOF	splash10-004i-9000000000-28a55c33bb96ec47fdbb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethiazide 10V, Positive-QTOF	splash10-004i-0009000000-2668f5a48d1179301fdd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethiazide 20V, Positive-QTOF	splash10-004i-0009000000-0748a88a7f7b5ffc7430	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethiazide 40V, Positive-QTOF	splash10-11or-3790000000-4ed59a795466888a565f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethiazide 10V, Negative-QTOF	splash10-00di-0009000000-e717aa01a916e55a6986	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethiazide 20V, Negative-QTOF	splash10-0229-3079000000-507680c585e3f0d2bcfb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethiazide 40V, Negative-QTOF	splash10-004i-9510000000-d73b1ac8947b87de2531	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

14989

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Ethiazide (HMDB0252016)

MOL for HMDB0252016 (Ethiazide)

3D MOL for HMDB0252016 (Ethiazide)

3D SDF for HMDB0252016 (Ethiazide)

3D-SDF for HMDB0252016 (Ethiazide)

PDB for HMDB0252016 (Ethiazide)

3D PDB for HMDB0252016 (Ethiazide)

SMILES for HMDB0252016 (Ethiazide)

INCHI for HMDB0252016 (Ethiazide)

Structure for HMDB0252016 (Ethiazide)

3D Structure for HMDB0252016 (Ethiazide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra