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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:30:27 UTC

Update Date

2021-09-26 22:58:27 UTC

HMDB ID

HMDB0248261

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Althiazide

Description

Althiazide, also known as altozide, 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 a significant number of articles have been published on Althiazide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Althiazide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Althiazide 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

HMDB0248261
     RDKit          3D
Althiazide
 36 37  0  0  0  0  0  0  0  0999 V2000
   -6.4005    0.2761    0.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1169   -0.0253    0.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2634    0.7405   -0.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5621   -0.3618   -1.8118 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3833   -1.5025   -1.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2382   -0.6054   -0.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2098   -1.3546    0.1290 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1203   -0.8949    0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0309   -1.6803    1.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3145   -1.2702    1.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4973   -2.2079    2.0818 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7239   -0.0579    0.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3617    0.4948    0.8572 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.5486    2.0083    0.0525 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3465   -0.4656    0.2649 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6547    0.7106    2.3200 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8222    0.7264   -0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5464    0.3088   -0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3875    1.2655   -1.1252 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.3398    2.1979   -0.1798 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9750    2.0264   -2.2551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7821    0.1024   -1.7155 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8319    1.0900   -0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0228   -0.2661    1.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7139   -0.8273    1.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8684    1.5423   -1.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4117    1.2398   -0.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9463   -2.1411   -1.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8421   -2.0562   -0.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6859    0.1734    0.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4312   -2.3077    0.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7396   -2.6343    1.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9008    2.7142    0.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2074    1.9352   -0.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1239    1.6766   -0.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2509   -0.5700   -2.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 13 16  2  0
 12 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  2  0
 19 22  1  0
 22  6  1  0
 18  8  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
  9 32  1  0
 14 33  1  0
 14 34  1  0
 17 35  1  0
 22 36  1  0
M  END


  Mrv1572004221604592D          

 22 23  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572    4.2355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322    5.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6741    5.6784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8995    5.6784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
  9  7  1  0  0  0  0
 10  5  1  0  0  0  0
 10  8  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 14  8  1  0  0  0  0
 14 11  1  0  0  0  0
 15 11  1  0  0  0  0
 20  3  1  0  0  0  0
 20  6  1  0  0  0  0
 21  9  1  0  0  0  0
 21 13  1  0  0  0  0
 21 16  2  0  0  0  0
 21 17  2  0  0  0  0
 22 10  1  0  0  0  0
 22 15  1  0  0  0  0
 22 18  2  0  0  0  0
 22 19  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248261

> <DATABASE_NAME>
hmdb

> <SMILES>
NS(=O)(=O)C1=CC2=C(NC(CSCC=C)NS2(=O)=O)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C11H14ClN3O4S3/c1-2-3-20-6-11-14-8-4-7(12)9(21(13,16)17)5-10(8)22(18,19)15-11/h2,4-5,11,14-15H,1,3,6H2,(H2,13,16,17)

> <INCHI_KEY>
VGLGVJVUHYTIIU-UHFFFAOYSA-N

> <FORMULA>
C11H14ClN3O4S3

> <MOLECULAR_WEIGHT>
383.88

> <EXACT_MASS>
382.9834972

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
36.25674301624143

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-chloro-1,1-dioxo-3-[(prop-2-en-1-ylsulfanyl)methyl]-3,4-dihydro-2H-1λ⁶,2,4-benzothiadiazine-7-sulfonamide

> <ALOGPS_LOGP>
1.15

> <JCHEM_LOGP>
0.8312988786666665

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.748242544054124

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.051267572721596

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9824004207998263

> <JCHEM_POLAR_SURFACE_AREA>
118.35999999999999

> <JCHEM_REFRACTIVITY>
89.48589999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
althiazide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248261
     RDKit          3D
Althiazide
 36 37  0  0  0  0  0  0  0  0999 V2000
   -6.4005    0.2761    0.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1169   -0.0253    0.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2634    0.7405   -0.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5621   -0.3618   -1.8118 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3833   -1.5025   -1.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2382   -0.6054   -0.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2098   -1.3546    0.1290 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1203   -0.8949    0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0309   -1.6803    1.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3145   -1.2702    1.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4973   -2.2079    2.0818 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7239   -0.0579    0.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3617    0.4948    0.8572 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.5486    2.0083    0.0525 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3465   -0.4656    0.2649 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6547    0.7106    2.3200 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8222    0.7264   -0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5464    0.3088   -0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3875    1.2655   -1.1252 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.3398    2.1979   -0.1798 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9750    2.0264   -2.2551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7821    0.1024   -1.7155 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8319    1.0900   -0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0228   -0.2661    1.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7139   -0.8273    1.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8684    1.5423   -1.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4117    1.2398   -0.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9463   -2.1411   -1.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8421   -2.0562   -0.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6859    0.1734    0.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4312   -2.3077    0.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7396   -2.6343    1.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9008    2.7142    0.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2074    1.9352   -0.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1239    1.6766   -0.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2509   -0.5700   -2.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 13 16  2  0
 12 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  2  0
 19 22  1  0
 22  6  1  0
 18  8  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
  9 32  1  0
 14 33  1  0
 14 34  1  0
 17 35  1  0
 22 36  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       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   12 Cl   UNK     0      13.337   6.160   0.000  0.00  0.00          Cl+0
HETATM   13  N   UNK     0      14.670  10.010   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       8.002   6.160   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0       6.668   8.470   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0      14.107   7.906   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      12.567  10.574   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       8.725  10.600   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       7.279  10.600   0.000  0.00  0.00           O+0
HETATM   20  S   UNK     0       4.001   6.930   0.000  0.00  0.00           S+0
HETATM   21  S   UNK     0      13.337   9.240   0.000  0.00  0.00           S+0
HETATM   22  S   UNK     0       8.002   9.240   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2   20                                                       
CONECT    4    7    8                                                       
CONECT    5    9   10                                                       
CONECT    6   11   20                                                       
CONECT    7    4    9   12                                                  
CONECT    8    4   10   14                                                  
CONECT    9    5    7   21                                                  
CONECT   10    5    8   22                                                  
CONECT   11    6   14   15                                                  
CONECT   12    7                                                            
CONECT   13   21                                                            
CONECT   14    8   11                                                       
CONECT   15   11   22                                                       
CONECT   16   21                                                            
CONECT   17   21                                                            
CONECT   18   22                                                            
CONECT   19   22                                                            
CONECT   20    3    6                                                       
CONECT   21    9   13   16   17                                             
CONECT   22   10   15   18   19                                             
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

COMPND    HMDB0248261
HETATM    1  C1  UNL     1      -6.400   0.276   0.542  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.117  -0.025   0.408  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.263   0.740  -0.560  1.00  0.00           C  
HETATM    4  S1  UNL     1      -3.562  -0.362  -1.812  1.00  0.00           S  
HETATM    5  C4  UNL     1      -2.383  -1.502  -1.013  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.238  -0.605  -0.532  1.00  0.00           C  
HETATM    7  N1  UNL     1      -0.210  -1.355   0.129  1.00  0.00           N  
HETATM    8  C6  UNL     1       1.120  -0.895   0.295  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.031  -1.680   1.015  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.314  -1.270   1.191  1.00  0.00           C  
HETATM   11 CL1  UNL     1       4.497  -2.208   2.082  1.00  0.00          CL  
HETATM   12  C9  UNL     1       3.724  -0.058   0.649  1.00  0.00           C  
HETATM   13  S2  UNL     1       5.362   0.495   0.857  1.00  0.00           S  
HETATM   14  N2  UNL     1       5.549   2.008   0.052  1.00  0.00           N  
HETATM   15  O1  UNL     1       6.347  -0.466   0.265  1.00  0.00           O  
HETATM   16  O2  UNL     1       5.655   0.711   2.320  1.00  0.00           O  
HETATM   17  C10 UNL     1       2.822   0.726  -0.068  1.00  0.00           C  
HETATM   18  C11 UNL     1       1.546   0.309  -0.237  1.00  0.00           C  
HETATM   19  S3  UNL     1       0.388   1.265  -1.125  1.00  0.00           S  
HETATM   20  O3  UNL     1      -0.340   2.198  -0.180  1.00  0.00           O  
HETATM   21  O4  UNL     1       0.975   2.026  -2.255  1.00  0.00           O  
HETATM   22  N3  UNL     1      -0.782   0.102  -1.715  1.00  0.00           N  
HETATM   23  H1  UNL     1      -6.832   1.090  -0.060  1.00  0.00           H  
HETATM   24  H2  UNL     1      -7.023  -0.266   1.233  1.00  0.00           H  
HETATM   25  H3  UNL     1      -4.714  -0.827   1.009  1.00  0.00           H  
HETATM   26  H4  UNL     1      -4.868   1.542  -1.035  1.00  0.00           H  
HETATM   27  H5  UNL     1      -3.412   1.240  -0.034  1.00  0.00           H  
HETATM   28  H6  UNL     1      -1.946  -2.141  -1.796  1.00  0.00           H  
HETATM   29  H7  UNL     1      -2.842  -2.056  -0.190  1.00  0.00           H  
HETATM   30  H8  UNL     1      -1.686   0.173   0.146  1.00  0.00           H  
HETATM   31  H9  UNL     1      -0.431  -2.308   0.524  1.00  0.00           H  
HETATM   32  H10 UNL     1       1.740  -2.634   1.452  1.00  0.00           H  
HETATM   33  H11 UNL     1       4.901   2.714   0.482  1.00  0.00           H  
HETATM   34  H12 UNL     1       5.207   1.935  -0.954  1.00  0.00           H  
HETATM   35  H13 UNL     1       3.124   1.677  -0.498  1.00  0.00           H  
HETATM   36  H14 UNL     1      -0.251  -0.570  -2.301  1.00  0.00           H  
CONECT    1    2    2   23   24
CONECT    2    3   25
CONECT    3    4   26   27
CONECT    4    5
CONECT    5    6   28   29
CONECT    6    7   22   30
CONECT    7    8   31
CONECT    8    9    9   18
CONECT    9   10   32
CONECT   10   11   12   12
CONECT   12   13   17
CONECT   13   14   15   15   16
CONECT   13   16
CONECT   14   33   34
CONECT   17   18   18   35
CONECT   18   19
CONECT   19   20   20   21   21
CONECT   19   22
CONECT   22   36
END

HMDB0248261
     RDKit          3D
Althiazide
 36 37  0  0  0  0  0  0  0  0999 V2000
   -6.4005    0.2761    0.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1169   -0.0253    0.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2634    0.7405   -0.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5621   -0.3618   -1.8118 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3833   -1.5025   -1.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2382   -0.6054   -0.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2098   -1.3546    0.1290 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1203   -0.8949    0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0309   -1.6803    1.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3145   -1.2702    1.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4973   -2.2079    2.0818 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7239   -0.0579    0.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3617    0.4948    0.8572 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.5486    2.0083    0.0525 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3465   -0.4656    0.2649 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6547    0.7106    2.3200 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8222    0.7264   -0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5464    0.3088   -0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3875    1.2655   -1.1252 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.3398    2.1979   -0.1798 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9750    2.0264   -2.2551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7821    0.1024   -1.7155 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8319    1.0900   -0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0228   -0.2661    1.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7139   -0.8273    1.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8684    1.5423   -1.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4117    1.2398   -0.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9463   -2.1411   -1.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8421   -2.0562   -0.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6859    0.1734    0.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4312   -2.3077    0.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7396   -2.6343    1.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9008    2.7142    0.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2074    1.9352   -0.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1239    1.6766   -0.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2509   -0.5700   -2.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 13 16  2  0
 12 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  2  0
 19 22  1  0
 22  6  1  0
 18  8  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
  9 32  1  0
 14 33  1  0
 14 34  1  0
 17 35  1  0
 22 36  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Altizide	Kegg
3-((Allylthio)methyl)-6-chloro-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide-1,1-dioxide	HMDB
Altozide	HMDB
6-Chloro-1,1-dioxo-3-(prop-2-enylsulphanylmethyl)-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulphonamide	HMDB
Althiazide	MeSH

Chemical Formula

C₁₁H₁₄ClN₃O₄S₃

Average Molecular Weight

383.88

Monoisotopic Molecular Weight

382.9834972

IUPAC Name

6-chloro-1,1-dioxo-3-[(prop-2-en-1-ylsulfanyl)methyl]-3,4-dihydro-2H-1λ⁶,2,4-benzothiadiazine-7-sulfonamide

Traditional Name

althiazide

CAS Registry Number

Not Available

SMILES

NS(=O)(=O)C1=CC2=C(NC(CSCC=C)NS2(=O)=O)C=C1Cl

InChI Identifier

InChI=1S/C11H14ClN3O4S3/c1-2-3-20-6-11-14-8-4-7(12)9(21(13,16)17)5-10(8)22(18,19)15-11/h2,4-5,11,14-15H,1,3,6H2,(H2,13,16,17)

InChI Key

VGLGVJVUHYTIIU-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
Sulfonyl
Aminosulfonyl compound
Allyl sulfur compound
Secondary amine
Azacycle
Dialkylthioether
Thioether
Sulfenyl compound
Organic oxide
Amine
Organopnictogen compound
Organosulfur compound
Organonitrogen compound
Organochloride
Hydrocarbon derivative
Organic nitrogen compound
Organic oxygen compound
Organohalogen compound
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	1.15	ALOGPS
logP	0.83	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	9.05	ChemAxon
pKa (Strongest Basic)	-3	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	5	ChemAxon
Refractivity	89.49 m³·mol⁻¹	ChemAxon
Polarizability	36.26 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	166.772	30932474
DeepCCS	[M-H]-	164.384	30932474
DeepCCS	[M-2H]-	198.778	30932474
DeepCCS	[M+Na]+	174.013	30932474
AllCCS	[M+H]+	178.6	32859911
AllCCS	[M+H-H2O]+	176.0	32859911
AllCCS	[M+NH4]+	180.9	32859911
AllCCS	[M+Na]+	181.6	32859911
AllCCS	[M-H]-	170.6	32859911
AllCCS	[M+Na-2H]-	170.7	32859911
AllCCS	[M+HCOO]-	171.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Althiazide	NS(=O)(=O)C1=CC2=C(NC(CSCC=C)NS2(=O)=O)C=C1Cl	4981.1	Standard polar	33892256
Althiazide	NS(=O)(=O)C1=CC2=C(NC(CSCC=C)NS2(=O)=O)C=C1Cl	3202.7	Standard non polar	33892256
Althiazide	NS(=O)(=O)C1=CC2=C(NC(CSCC=C)NS2(=O)=O)C=C1Cl	3674.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Althiazide,1TMS,isomer #1	C=CCSCC1NC2=CC(Cl)=C(S(=O)(=O)N[Si](C)(C)C)C=C2S(=O)(=O)N1	3288.2	Semi standard non polar	33892256
Althiazide,1TMS,isomer #1	C=CCSCC1NC2=CC(Cl)=C(S(=O)(=O)N[Si](C)(C)C)C=C2S(=O)(=O)N1	3150.3	Standard non polar	33892256
Althiazide,1TMS,isomer #1	C=CCSCC1NC2=CC(Cl)=C(S(=O)(=O)N[Si](C)(C)C)C=C2S(=O)(=O)N1	4916.3	Standard polar	33892256
Althiazide,1TMS,isomer #2	C=CCSCC1NS(=O)(=O)C2=CC(S(N)(=O)=O)=C(Cl)C=C2N1[Si](C)(C)C	3211.0	Semi standard non polar	33892256
Althiazide,1TMS,isomer #2	C=CCSCC1NS(=O)(=O)C2=CC(S(N)(=O)=O)=C(Cl)C=C2N1[Si](C)(C)C	3173.8	Standard non polar	33892256
Althiazide,1TMS,isomer #2	C=CCSCC1NS(=O)(=O)C2=CC(S(N)(=O)=O)=C(Cl)C=C2N1[Si](C)(C)C	5091.7	Standard polar	33892256
Althiazide,1TMS,isomer #3	C=CCSCC1NC2=CC(Cl)=C(S(N)(=O)=O)C=C2S(=O)(=O)N1[Si](C)(C)C	3224.6	Semi standard non polar	33892256
Althiazide,1TMS,isomer #3	C=CCSCC1NC2=CC(Cl)=C(S(N)(=O)=O)C=C2S(=O)(=O)N1[Si](C)(C)C	3201.6	Standard non polar	33892256
Althiazide,1TMS,isomer #3	C=CCSCC1NC2=CC(Cl)=C(S(N)(=O)=O)C=C2S(=O)(=O)N1[Si](C)(C)C	5203.3	Standard polar	33892256
Althiazide,2TMS,isomer #1	C=CCSCC1NS(=O)(=O)C2=CC(S(=O)(=O)N[Si](C)(C)C)=C(Cl)C=C2N1[Si](C)(C)C	3189.8	Semi standard non polar	33892256
Althiazide,2TMS,isomer #1	C=CCSCC1NS(=O)(=O)C2=CC(S(=O)(=O)N[Si](C)(C)C)=C(Cl)C=C2N1[Si](C)(C)C	3286.2	Standard non polar	33892256
Althiazide,2TMS,isomer #1	C=CCSCC1NS(=O)(=O)C2=CC(S(=O)(=O)N[Si](C)(C)C)=C(Cl)C=C2N1[Si](C)(C)C	4352.3	Standard polar	33892256
Althiazide,2TMS,isomer #2	C=CCSCC1NC2=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C2S(=O)(=O)N1	3193.1	Semi standard non polar	33892256
Althiazide,2TMS,isomer #2	C=CCSCC1NC2=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C2S(=O)(=O)N1	3341.4	Standard non polar	33892256
Althiazide,2TMS,isomer #2	C=CCSCC1NC2=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C2S(=O)(=O)N1	4745.0	Standard polar	33892256
Althiazide,2TMS,isomer #3	C=CCSCC1NC2=CC(Cl)=C(S(=O)(=O)N[Si](C)(C)C)C=C2S(=O)(=O)N1[Si](C)(C)C	3253.7	Semi standard non polar	33892256
Althiazide,2TMS,isomer #3	C=CCSCC1NC2=CC(Cl)=C(S(=O)(=O)N[Si](C)(C)C)C=C2S(=O)(=O)N1[Si](C)(C)C	3306.5	Standard non polar	33892256
Althiazide,2TMS,isomer #3	C=CCSCC1NC2=CC(Cl)=C(S(=O)(=O)N[Si](C)(C)C)C=C2S(=O)(=O)N1[Si](C)(C)C	4636.1	Standard polar	33892256
Althiazide,2TMS,isomer #4	C=CCSCC1N([Si](C)(C)C)C2=CC(Cl)=C(S(N)(=O)=O)C=C2S(=O)(=O)N1[Si](C)(C)C	3175.3	Semi standard non polar	33892256
Althiazide,2TMS,isomer #4	C=CCSCC1N([Si](C)(C)C)C2=CC(Cl)=C(S(N)(=O)=O)C=C2S(=O)(=O)N1[Si](C)(C)C	3349.9	Standard non polar	33892256
Althiazide,2TMS,isomer #4	C=CCSCC1N([Si](C)(C)C)C2=CC(Cl)=C(S(N)(=O)=O)C=C2S(=O)(=O)N1[Si](C)(C)C	4806.9	Standard polar	33892256
Althiazide,3TMS,isomer #1	C=CCSCC1N([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	3185.6	Semi standard non polar	33892256
Althiazide,3TMS,isomer #1	C=CCSCC1N([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	3489.2	Standard non polar	33892256
Althiazide,3TMS,isomer #1	C=CCSCC1N([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	4190.4	Standard polar	33892256
Althiazide,3TMS,isomer #2	C=CCSCC1NS(=O)(=O)C2=CC(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(Cl)C=C2N1[Si](C)(C)C	3179.0	Semi standard non polar	33892256
Althiazide,3TMS,isomer #2	C=CCSCC1NS(=O)(=O)C2=CC(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(Cl)C=C2N1[Si](C)(C)C	3490.9	Standard non polar	33892256
Althiazide,3TMS,isomer #2	C=CCSCC1NS(=O)(=O)C2=CC(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(Cl)C=C2N1[Si](C)(C)C	4213.7	Standard polar	33892256
Althiazide,3TMS,isomer #3	C=CCSCC1NC2=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C2S(=O)(=O)N1[Si](C)(C)C	3257.2	Semi standard non polar	33892256
Althiazide,3TMS,isomer #3	C=CCSCC1NC2=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C2S(=O)(=O)N1[Si](C)(C)C	3516.9	Standard non polar	33892256
Althiazide,3TMS,isomer #3	C=CCSCC1NC2=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C2S(=O)(=O)N1[Si](C)(C)C	4547.2	Standard polar	33892256
Althiazide,4TMS,isomer #1	C=CCSCC1N([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	3211.4	Semi standard non polar	33892256
Althiazide,4TMS,isomer #1	C=CCSCC1N([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	3704.4	Standard non polar	33892256
Althiazide,4TMS,isomer #1	C=CCSCC1N([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	4142.0	Standard polar	33892256
Althiazide,1TBDMS,isomer #1	C=CCSCC1NC2=CC(Cl)=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)C=C2S(=O)(=O)N1	3509.1	Semi standard non polar	33892256
Althiazide,1TBDMS,isomer #1	C=CCSCC1NC2=CC(Cl)=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)C=C2S(=O)(=O)N1	3396.3	Standard non polar	33892256
Althiazide,1TBDMS,isomer #1	C=CCSCC1NC2=CC(Cl)=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)C=C2S(=O)(=O)N1	4900.5	Standard polar	33892256
Althiazide,1TBDMS,isomer #2	C=CCSCC1NS(=O)(=O)C2=CC(S(N)(=O)=O)=C(Cl)C=C2N1[Si](C)(C)C(C)(C)C	3465.4	Semi standard non polar	33892256
Althiazide,1TBDMS,isomer #2	C=CCSCC1NS(=O)(=O)C2=CC(S(N)(=O)=O)=C(Cl)C=C2N1[Si](C)(C)C(C)(C)C	3411.9	Standard non polar	33892256
Althiazide,1TBDMS,isomer #2	C=CCSCC1NS(=O)(=O)C2=CC(S(N)(=O)=O)=C(Cl)C=C2N1[Si](C)(C)C(C)(C)C	5151.9	Standard polar	33892256
Althiazide,1TBDMS,isomer #3	C=CCSCC1NC2=CC(Cl)=C(S(N)(=O)=O)C=C2S(=O)(=O)N1[Si](C)(C)C(C)(C)C	3443.8	Semi standard non polar	33892256
Althiazide,1TBDMS,isomer #3	C=CCSCC1NC2=CC(Cl)=C(S(N)(=O)=O)C=C2S(=O)(=O)N1[Si](C)(C)C(C)(C)C	3422.9	Standard non polar	33892256
Althiazide,1TBDMS,isomer #3	C=CCSCC1NC2=CC(Cl)=C(S(N)(=O)=O)C=C2S(=O)(=O)N1[Si](C)(C)C(C)(C)C	5272.9	Standard polar	33892256
Althiazide,2TBDMS,isomer #1	C=CCSCC1NS(=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	3652.9	Semi standard non polar	33892256
Althiazide,2TBDMS,isomer #1	C=CCSCC1NS(=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	3788.7	Standard non polar	33892256
Althiazide,2TBDMS,isomer #1	C=CCSCC1NS(=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	4364.1	Standard polar	33892256
Althiazide,2TBDMS,isomer #2	C=CCSCC1NC2=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	3657.4	Semi standard non polar	33892256
Althiazide,2TBDMS,isomer #2	C=CCSCC1NC2=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	3819.7	Standard non polar	33892256
Althiazide,2TBDMS,isomer #2	C=CCSCC1NC2=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	4714.9	Standard polar	33892256
Althiazide,2TBDMS,isomer #3	C=CCSCC1NC2=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	3655.8	Semi standard non polar	33892256
Althiazide,2TBDMS,isomer #3	C=CCSCC1NC2=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	3798.6	Standard non polar	33892256
Althiazide,2TBDMS,isomer #3	C=CCSCC1NC2=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	4646.3	Standard polar	33892256
Althiazide,2TBDMS,isomer #4	C=CCSCC1N([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	3626.7	Semi standard non polar	33892256
Althiazide,2TBDMS,isomer #4	C=CCSCC1N([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	3832.7	Standard non polar	33892256
Althiazide,2TBDMS,isomer #4	C=CCSCC1N([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	4873.0	Standard polar	33892256
Althiazide,3TBDMS,isomer #1	C=CCSCC1N([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	3813.7	Semi standard non polar	33892256
Althiazide,3TBDMS,isomer #1	C=CCSCC1N([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	4251.5	Standard non polar	33892256
Althiazide,3TBDMS,isomer #1	C=CCSCC1N([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	4286.3	Standard polar	33892256
Althiazide,3TBDMS,isomer #2	C=CCSCC1NS(=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	3875.4	Semi standard non polar	33892256
Althiazide,3TBDMS,isomer #2	C=CCSCC1NS(=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	4228.0	Standard non polar	33892256
Althiazide,3TBDMS,isomer #2	C=CCSCC1NS(=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	4264.6	Standard polar	33892256
Althiazide,3TBDMS,isomer #3	C=CCSCC1NC2=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	3878.6	Semi standard non polar	33892256
Althiazide,3TBDMS,isomer #3	C=CCSCC1NC2=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	4248.8	Standard non polar	33892256
Althiazide,3TBDMS,isomer #3	C=CCSCC1NC2=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	4557.9	Standard polar	33892256
Althiazide,4TBDMS,isomer #1	C=CCSCC1N([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	4055.3	Semi standard non polar	33892256
Althiazide,4TBDMS,isomer #1	C=CCSCC1N([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	4691.0	Standard non polar	33892256
Althiazide,4TBDMS,isomer #1	C=CCSCC1N([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	4261.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Althiazide GC-MS (Non-derivatized) - 70eV, Positive	splash10-00mo-9052000000-fad135ebfbaae301babc	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Althiazide 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 - Althiazide 10V, Positive-QTOF	splash10-001l-3009000000-0705877c65d2c3195e8d	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Althiazide 20V, Positive-QTOF	splash10-0006-9016000000-efec12b74eb3563f27e9	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Althiazide 40V, Positive-QTOF	splash10-01wf-9061000000-8a9042bf8ce93ebb3e17	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Althiazide 10V, Negative-QTOF	splash10-0h9r-7029000000-c92f9f598e519b6cc71b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Althiazide 20V, Negative-QTOF	splash10-05dl-9018000000-9de8b9f21e4eead0d8a1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Althiazide 40V, Negative-QTOF	splash10-004i-9001000000-c62ad34fd2f4290392a6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Althiazide 10V, Positive-QTOF	splash10-0a4i-0009000000-b94c62cd5040e21fd400	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Althiazide 20V, Positive-QTOF	splash10-0536-5009000000-2e76f04a8324f21149f1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Althiazide 40V, Positive-QTOF	splash10-0006-9000000000-2d6601e56ac89d097d16	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Althiazide 10V, Negative-QTOF	splash10-001i-0009000000-2242303d600e240bf892	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Althiazide 20V, Negative-QTOF	splash10-0a4l-1009000000-2f7925b904b71bbc4f9d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Althiazide 40V, Negative-QTOF	splash10-004i-9140000000-1fe531efeb19ca95d999	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

2037

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Altizide

METLIN ID

Not Available

PubChem Compound

2122

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 Althiazide (HMDB0248261)

MOL for HMDB0248261 (Althiazide)

3D MOL for HMDB0248261 (Althiazide)

3D SDF for HMDB0248261 (Althiazide)

3D-SDF for HMDB0248261 (Althiazide)

PDB for HMDB0248261 (Althiazide)

3D PDB for HMDB0248261 (Althiazide)

SMILES for HMDB0248261 (Althiazide)

INCHI for HMDB0248261 (Althiazide)

Structure for HMDB0248261 (Althiazide)

3D Structure for HMDB0248261 (Althiazide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra