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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:52 UTC

Update Date

2022-03-07 02:51:58 UTC

HMDB ID

HMDB0015419

Secondary Accession Numbers

HMDB15419

Metabolite Identification

Common Name

Polythiazide

Description

Polythiazide is only found in individuals that have used or taken this drug. It is a thiazide diuretic with actions and uses similar to those of hydrochlorothiazide. (From Martindale, The Extra Pharmacopoeia, 30th ed, p826)As a diuretic, polythiazide inhibits active chloride reabsorption at the early distal tubule via the thiazide-sensitive Na-Cl cotransporter (TSC), resulting in an increase in the excretion of sodium, chloride, and water. Thiazides like polythiazide also inhibit sodium ion transport across the renal tubular epithelium through binding to the thiazide sensitive sodium-chloride transporter. This results in an increase in potassium excretion via the sodium-potassium exchange mechanism. The antihypertensive mechanism of polythiazide may be mediated through its action on carbonic anhydrases in the smooth muscle or through its action on the large-conductance calcium-activated potassium (KCa) channel, also found in the smooth muscle.

Structure

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

HMDB0015419
     RDKit          3D
Polythiazide
 38 39  0  0  0  0  0  0  0  0999 V2000
   -0.5482   -2.4108   -1.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1312   -1.0756   -1.8565 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5939   -0.6878   -0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9830   -1.2399   -0.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5642   -0.7762    1.3435 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8146    0.9975    1.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9358    1.5182    0.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6742    1.2719   -0.6683 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1346    0.8693    0.9775 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0475    2.8758    0.8805 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6604   -1.1209    0.4867 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6738   -0.5879    0.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4885   -0.5972    1.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7711   -0.0954    1.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7962   -0.1046    2.9282 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2655    0.4347    0.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8811    1.0674    0.2975 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.2188    1.6567   -1.3048 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9749    2.2318    1.2474 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9007    0.0199    0.6263 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4627    0.4479   -0.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2057   -0.0538   -0.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2179   -0.0149   -2.1846 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.2694    1.3932   -2.3324 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9808   -0.4453   -3.3768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6692   -2.9683   -2.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5205   -2.3367   -1.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0509   -2.9662   -0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001    0.4214   -0.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0235   -2.3101   -0.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6358   -0.7346   -1.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9566    1.3228    2.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8783    1.4920    1.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8466   -1.7796    1.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0783   -1.0163    2.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1670    2.0391   -1.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5035    2.3823   -1.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9109    0.8801   -1.6930 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  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  3 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 17 20  2  0
 16 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  2  0
 23  2  1  0
 22 12  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  6 32  1  0
  6 33  1  0
 11 34  1  0
 13 35  1  0
 18 36  1  0
 18 37  1  0
 21 38  1  0
M  END

1324
  Mrv0541 02231215232D          

 25 26  0  0  1  0            999 V2000
    7.5301   -0.1255    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6180   -1.7952    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1891    0.6795    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5301   -1.8151    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4748    2.7418    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498    1.9169    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2997    1.9169    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2055   -2.5097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0304   -2.5097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9452   -1.1023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1148   -2.5280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9036   -1.3828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6180   -0.1454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2428   -2.2304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9036   -0.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3324   -1.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3324   -0.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1891   -0.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1891   -1.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0697   -1.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0697   -0.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8172   -1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8172   -0.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4748    1.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4748    1.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2  8  2  0  0  0  0
  2  9  2  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3 18  1  0  0  0  0
  3 24  1  0  0  0  0
  4 10  2  0  0  0  0
  4 11  2  0  0  0  0
  4 14  1  0  0  0  0
  4 22  1  0  0  0  0
  5 25  1  0  0  0  0
  6 25  1  0  0  0  0
  7 25  1  0  0  0  0
 12 15  1  0  0  0  0
 12 19  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015419

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H13ClF3N3O4S3/c1-18-10(4-23-5-11(13,14)15)17-7-2-6(12)8(24(16,19)20)3-9(7)25(18,21)22/h2-3,10,17H,4-5H2,1H3,(H2,16,19,20)

> <INCHI_KEY>
CYLWJCABXYDINA-UHFFFAOYSA-N

> <FORMULA>
C11H13ClF3N3O4S3

> <MOLECULAR_WEIGHT>
439.882

> <EXACT_MASS>
438.970880311

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
37.55781846376793

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-chloro-2-methyl-1,1-dioxo-3-{[(2,2,2-trifluoroethyl)sulfanyl]methyl}-3,4-dihydro-2H-1λ⁶,2,4-benzothiadiazine-7-sulfonamide

> <ALOGPS_LOGP>
2.13

> <JCHEM_LOGP>
1.1045558140000002

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.64920528181567

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.308277874460863

> <JCHEM_PKA_STRONGEST_BASIC>
-3.144982218222607

> <JCHEM_POLAR_SURFACE_AREA>
109.57

> <JCHEM_REFRACTIVITY>
90.52080000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
polythiazide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015419
     RDKit          3D
Polythiazide
 38 39  0  0  0  0  0  0  0  0999 V2000
   -0.5482   -2.4108   -1.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1312   -1.0756   -1.8565 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5939   -0.6878   -0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9830   -1.2399   -0.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5642   -0.7762    1.3435 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8146    0.9975    1.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9358    1.5182    0.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6742    1.2719   -0.6683 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1346    0.8693    0.9775 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0475    2.8758    0.8805 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6604   -1.1209    0.4867 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6738   -0.5879    0.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4885   -0.5972    1.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7711   -0.0954    1.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7962   -0.1046    2.9282 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2655    0.4347    0.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8811    1.0674    0.2975 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.2188    1.6567   -1.3048 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9749    2.2318    1.2474 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9007    0.0199    0.6263 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4627    0.4479   -0.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2057   -0.0538   -0.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2179   -0.0149   -2.1846 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.2694    1.3932   -2.3324 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9808   -0.4453   -3.3768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6692   -2.9683   -2.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5205   -2.3367   -1.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0509   -2.9662   -0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001    0.4214   -0.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0235   -2.3101   -0.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6358   -0.7346   -1.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9566    1.3228    2.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8783    1.4920    1.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8466   -1.7796    1.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0783   -1.0163    2.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1670    2.0391   -1.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5035    2.3823   -1.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9109    0.8801   -1.6930 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  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  3 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 17 20  2  0
 16 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  2  0
 23  2  1  0
 22 12  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  6 32  1  0
  6 33  1  0
 11 34  1  0
 13 35  1  0
 18 36  1  0
 18 37  1  0
 21 38  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1324                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1 Cl   UNK     0      14.056  -0.234   0.000  0.00  0.00          Cl+0
HETATM    2  S   UNK     0       8.620  -3.351   0.000  0.00  0.00           S+0
HETATM    3  S   UNK     0       5.953   1.268   0.000  0.00  0.00           S+0
HETATM    4  S   UNK     0      14.056  -3.388   0.000  0.00  0.00           S+0
HETATM    5  F   UNK     0       4.620   5.118   0.000  0.00  0.00           F+0
HETATM    6  F   UNK     0       3.080   3.578   0.000  0.00  0.00           F+0
HETATM    7  F   UNK     0       6.159   3.578   0.000  0.00  0.00           F+0
HETATM    8  O   UNK     0       7.850  -4.685   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       9.390  -4.685   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      14.831  -2.058   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      13.281  -4.719   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       7.287  -2.581   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       8.620  -0.271   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0      15.387  -4.163   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       7.287  -1.041   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.954  -2.581   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.954  -1.041   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.953  -0.271   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.953  -3.351   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.330  -3.404   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.330  -0.218   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.726  -2.613   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.726  -1.009   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.620   2.038   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.620   3.578   0.000  0.00  0.00           C+0
CONECT    1   23                                                            
CONECT    2    8    9   12   16                                             
CONECT    3   18   24                                                       
CONECT    4   10   11   14   22                                             
CONECT    5   25                                                            
CONECT    6   25                                                            
CONECT    7   25                                                            
CONECT    8    2                                                            
CONECT    9    2                                                            
CONECT   10    4                                                            
CONECT   11    4                                                            
CONECT   12    2   15   19                                                  
CONECT   13   15   17                                                       
CONECT   14    4                                                            
CONECT   15   12   13   18                                                  
CONECT   16    2   17   20                                                  
CONECT   17   13   16   21                                                  
CONECT   18    3   15                                                       
CONECT   19   12                                                            
CONECT   20   16   22                                                       
CONECT   21   17   23                                                       
CONECT   22    4   20   23                                                  
CONECT   23    1   21   22                                                  
CONECT   24    3   25                                                       
CONECT   25    5    6    7   24                                             
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

COMPND    HMDB0015419
HETATM    1  C1  UNL     1      -0.548  -2.411  -1.686  1.00  0.00           C  
HETATM    2  N1  UNL     1      -1.131  -1.076  -1.857  1.00  0.00           N  
HETATM    3  C2  UNL     1      -1.594  -0.688  -0.513  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.983  -1.240  -0.290  1.00  0.00           C  
HETATM    5  S1  UNL     1      -3.564  -0.776   1.344  1.00  0.00           S  
HETATM    6  C4  UNL     1      -3.815   0.998   1.514  1.00  0.00           C  
HETATM    7  C5  UNL     1      -4.936   1.518   0.649  1.00  0.00           C  
HETATM    8  F1  UNL     1      -4.674   1.272  -0.668  1.00  0.00           F  
HETATM    9  F2  UNL     1      -6.135   0.869   0.977  1.00  0.00           F  
HETATM   10  F3  UNL     1      -5.047   2.876   0.880  1.00  0.00           F  
HETATM   11  N2  UNL     1      -0.660  -1.121   0.487  1.00  0.00           N  
HETATM   12  C6  UNL     1       0.674  -0.588   0.423  1.00  0.00           C  
HETATM   13  C7  UNL     1       1.489  -0.597   1.549  1.00  0.00           C  
HETATM   14  C8  UNL     1       2.771  -0.095   1.521  1.00  0.00           C  
HETATM   15 CL1  UNL     1       3.796  -0.105   2.928  1.00  0.00          CL  
HETATM   16  C9  UNL     1       3.265   0.435   0.337  1.00  0.00           C  
HETATM   17  S2  UNL     1       4.881   1.067   0.298  1.00  0.00           S  
HETATM   18  N3  UNL     1       5.219   1.657  -1.305  1.00  0.00           N  
HETATM   19  O1  UNL     1       4.975   2.232   1.247  1.00  0.00           O  
HETATM   20  O2  UNL     1       5.901   0.020   0.626  1.00  0.00           O  
HETATM   21  C10 UNL     1       2.463   0.448  -0.787  1.00  0.00           C  
HETATM   22  C11 UNL     1       1.206  -0.054  -0.725  1.00  0.00           C  
HETATM   23  S3  UNL     1       0.218  -0.015  -2.185  1.00  0.00           S  
HETATM   24  O3  UNL     1      -0.269   1.393  -2.332  1.00  0.00           O  
HETATM   25  O4  UNL     1       0.981  -0.445  -3.377  1.00  0.00           O  
HETATM   26  H1  UNL     1      -0.669  -2.968  -2.632  1.00  0.00           H  
HETATM   27  H2  UNL     1       0.521  -2.337  -1.410  1.00  0.00           H  
HETATM   28  H3  UNL     1      -1.051  -2.966  -0.873  1.00  0.00           H  
HETATM   29  H4  UNL     1      -1.600   0.421  -0.515  1.00  0.00           H  
HETATM   30  H5  UNL     1      -3.024  -2.310  -0.488  1.00  0.00           H  
HETATM   31  H6  UNL     1      -3.636  -0.735  -1.059  1.00  0.00           H  
HETATM   32  H7  UNL     1      -3.957   1.323   2.546  1.00  0.00           H  
HETATM   33  H8  UNL     1      -2.878   1.492   1.126  1.00  0.00           H  
HETATM   34  H9  UNL     1      -0.847  -1.780   1.252  1.00  0.00           H  
HETATM   35  H10 UNL     1       1.078  -1.016   2.460  1.00  0.00           H  
HETATM   36  H11 UNL     1       6.167   2.039  -1.395  1.00  0.00           H  
HETATM   37  H12 UNL     1       4.504   2.382  -1.525  1.00  0.00           H  
HETATM   38  H13 UNL     1       2.911   0.880  -1.693  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3   23
CONECT    3    4   11   29
CONECT    4    5   30   31
CONECT    5    6
CONECT    6    7   32   33
CONECT    7    8    9   10
CONECT   11   12   34
CONECT   12   13   13   22
CONECT   13   14   35
CONECT   14   15   16   16
CONECT   16   17   21
CONECT   17   18   19   19   20
CONECT   17   20
CONECT   18   36   37
CONECT   21   22   22   38
CONECT   22   23
CONECT   23   24   24   25   25
END

HMDB0015419
     RDKit          3D
Polythiazide
 38 39  0  0  0  0  0  0  0  0999 V2000
   -0.5482   -2.4108   -1.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1312   -1.0756   -1.8565 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5939   -0.6878   -0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9830   -1.2399   -0.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5642   -0.7762    1.3435 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8146    0.9975    1.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9358    1.5182    0.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6742    1.2719   -0.6683 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1346    0.8693    0.9775 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0475    2.8758    0.8805 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6604   -1.1209    0.4867 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6738   -0.5879    0.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4885   -0.5972    1.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7711   -0.0954    1.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7962   -0.1046    2.9282 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2655    0.4347    0.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8811    1.0674    0.2975 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.2188    1.6567   -1.3048 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9749    2.2318    1.2474 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9007    0.0199    0.6263 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4627    0.4479   -0.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2057   -0.0538   -0.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2179   -0.0149   -2.1846 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.2694    1.3932   -2.3324 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9808   -0.4453   -3.3768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6692   -2.9683   -2.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5205   -2.3367   -1.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0509   -2.9662   -0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001    0.4214   -0.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0235   -2.3101   -0.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6358   -0.7346   -1.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9566    1.3228    2.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8783    1.4920    1.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8466   -1.7796    1.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0783   -1.0163    2.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1670    2.0391   -1.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5035    2.3823   -1.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9109    0.8801   -1.6930 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  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  3 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 17 20  2  0
 16 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  2  0
 23  2  1  0
 22 12  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  6 32  1  0
  6 33  1  0
 11 34  1  0
 13 35  1  0
 18 36  1  0
 18 37  1  0
 21 38  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Renese	Kegg

Chemical Formula

C₁₁H₁₃ClF₃N₃O₄S₃

Average Molecular Weight

439.882

Monoisotopic Molecular Weight

438.970880311

IUPAC Name

6-chloro-2-methyl-1,1-dioxo-3-{[(2,2,2-trifluoroethyl)sulfanyl]methyl}-3,4-dihydro-2H-1λ⁶,2,4-benzothiadiazine-7-sulfonamide

Traditional Name

polythiazide

CAS Registry Number

346-18-9

SMILES

CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O

InChI Identifier

InChI=1S/C11H13ClF3N3O4S3/c1-18-10(4-23-5-11(13,14)15)17-7-2-6(12)8(24(16,19)20)3-9(7)25(18,21)22/h2-3,10,17H,4-5H2,1H3,(H2,16,19,20)

InChI Key

CYLWJCABXYDINA-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
Secondary amine
Azacycle
Dialkylthioether
Thioether
Sulfenyl compound
Organic oxide
Alkyl fluoride
Organopnictogen compound
Organosulfur compound
Organonitrogen compound
Organofluoride
Organochloride
Organohalogen compound
Organic oxygen compound
Hydrocarbon derivative
Alkyl halide
Amine
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

benzothiadiazine (CHEBI:8327 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Membrane (HMDB: HMDB0015419)

Source

Exogenous

Exogenous (HMDB: HMDB0015419)

Process

Naturally occurring process

Biological process

Biochemical pathway

Drug action pathway

Polythiazide Action Pathway (PathBank: SMP0000080)

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	214 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.26 g/L	Not Available
LogP	1.90	SANGSTER (1994)

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.26 g/L	ALOGPS
logP	2.13	ALOGPS
logP	1.1	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	9.31	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	109.57 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	90.52 m³·mol⁻¹	ChemAxon
Polarizability	37.56 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]+	198.703	30932474
DeepCCS	[M-H]-	195.509	30932474
DeepCCS	[M-2H]-	231.159	30932474
DeepCCS	[M+Na]+	207.449	30932474
AllCCS	[M+H]+	184.5	32859911
AllCCS	[M+H-H2O]+	182.3	32859911
AllCCS	[M+NH4]+	186.5	32859911
AllCCS	[M+Na]+	187.1	32859911
AllCCS	[M-H]-	176.6	32859911
AllCCS	[M+Na-2H]-	176.7	32859911
AllCCS	[M+HCOO]-	176.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.42 minutes	32390414
Predicted by Siyang on May 30, 2022	13.2252 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.24 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	28.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2061.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	311.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	125.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	193.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	104.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	481.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	737.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	175.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1087.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	409.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1304.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	352.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	355.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	397.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	257.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	122.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Polythiazide	CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O	4565.5	Standard polar	33892256
Polythiazide	CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O	2838.5	Standard non polar	33892256
Polythiazide	CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(C=C2S1(=O)=O)S(N)(=O)=O	3249.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Polythiazide,1TMS,isomer #1	CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(S(=O)(=O)N[Si](C)(C)C)C=C2S1(=O)=O	2909.9	Semi standard non polar	33892256
Polythiazide,1TMS,isomer #1	CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(S(=O)(=O)N[Si](C)(C)C)C=C2S1(=O)=O	3084.1	Standard non polar	33892256
Polythiazide,1TMS,isomer #1	CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(S(=O)(=O)N[Si](C)(C)C)C=C2S1(=O)=O	4195.1	Standard polar	33892256
Polythiazide,1TMS,isomer #2	CN1C(CSCC(F)(F)F)N([Si](C)(C)C)C2=CC(Cl)=C(S(N)(=O)=O)C=C2S1(=O)=O	2886.4	Semi standard non polar	33892256
Polythiazide,1TMS,isomer #2	CN1C(CSCC(F)(F)F)N([Si](C)(C)C)C2=CC(Cl)=C(S(N)(=O)=O)C=C2S1(=O)=O	3103.3	Standard non polar	33892256
Polythiazide,1TMS,isomer #2	CN1C(CSCC(F)(F)F)N([Si](C)(C)C)C2=CC(Cl)=C(S(N)(=O)=O)C=C2S1(=O)=O	4354.1	Standard polar	33892256
Polythiazide,2TMS,isomer #1	CN1C(CSCC(F)(F)F)N([Si](C)(C)C)C2=CC(Cl)=C(S(=O)(=O)N[Si](C)(C)C)C=C2S1(=O)=O	2908.8	Semi standard non polar	33892256
Polythiazide,2TMS,isomer #1	CN1C(CSCC(F)(F)F)N([Si](C)(C)C)C2=CC(Cl)=C(S(=O)(=O)N[Si](C)(C)C)C=C2S1(=O)=O	3270.8	Standard non polar	33892256
Polythiazide,2TMS,isomer #1	CN1C(CSCC(F)(F)F)N([Si](C)(C)C)C2=CC(Cl)=C(S(=O)(=O)N[Si](C)(C)C)C=C2S1(=O)=O	3644.7	Standard polar	33892256
Polythiazide,2TMS,isomer #2	CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C2S1(=O)=O	2891.6	Semi standard non polar	33892256
Polythiazide,2TMS,isomer #2	CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C2S1(=O)=O	3309.2	Standard non polar	33892256
Polythiazide,2TMS,isomer #2	CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C2S1(=O)=O	4055.3	Standard polar	33892256
Polythiazide,3TMS,isomer #1	CN1C(CSCC(F)(F)F)N([Si](C)(C)C)C2=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C2S1(=O)=O	2937.6	Semi standard non polar	33892256
Polythiazide,3TMS,isomer #1	CN1C(CSCC(F)(F)F)N([Si](C)(C)C)C2=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C2S1(=O)=O	3495.1	Standard non polar	33892256
Polythiazide,3TMS,isomer #1	CN1C(CSCC(F)(F)F)N([Si](C)(C)C)C2=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C2S1(=O)=O	3595.8	Standard polar	33892256
Polythiazide,1TBDMS,isomer #1	CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)C=C2S1(=O)=O	3127.7	Semi standard non polar	33892256
Polythiazide,1TBDMS,isomer #1	CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)C=C2S1(=O)=O	3345.3	Standard non polar	33892256
Polythiazide,1TBDMS,isomer #1	CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)C=C2S1(=O)=O	4160.2	Standard polar	33892256
Polythiazide,1TBDMS,isomer #2	CN1C(CSCC(F)(F)F)N([Si](C)(C)C(C)(C)C)C2=CC(Cl)=C(S(N)(=O)=O)C=C2S1(=O)=O	3125.9	Semi standard non polar	33892256
Polythiazide,1TBDMS,isomer #2	CN1C(CSCC(F)(F)F)N([Si](C)(C)C(C)(C)C)C2=CC(Cl)=C(S(N)(=O)=O)C=C2S1(=O)=O	3349.7	Standard non polar	33892256
Polythiazide,1TBDMS,isomer #2	CN1C(CSCC(F)(F)F)N([Si](C)(C)C(C)(C)C)C2=CC(Cl)=C(S(N)(=O)=O)C=C2S1(=O)=O	4391.9	Standard polar	33892256
Polythiazide,2TBDMS,isomer #1	CN1C(CSCC(F)(F)F)N([Si](C)(C)C(C)(C)C)C2=CC(Cl)=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)C=C2S1(=O)=O	3368.8	Semi standard non polar	33892256
Polythiazide,2TBDMS,isomer #1	CN1C(CSCC(F)(F)F)N([Si](C)(C)C(C)(C)C)C2=CC(Cl)=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)C=C2S1(=O)=O	3789.0	Standard non polar	33892256
Polythiazide,2TBDMS,isomer #1	CN1C(CSCC(F)(F)F)N([Si](C)(C)C(C)(C)C)C2=CC(Cl)=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)C=C2S1(=O)=O	3719.5	Standard polar	33892256
Polythiazide,2TBDMS,isomer #2	CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2S1(=O)=O	3390.9	Semi standard non polar	33892256
Polythiazide,2TBDMS,isomer #2	CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2S1(=O)=O	3811.6	Standard non polar	33892256
Polythiazide,2TBDMS,isomer #2	CN1C(CSCC(F)(F)F)NC2=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2S1(=O)=O	4044.8	Standard polar	33892256
Polythiazide,3TBDMS,isomer #1	CN1C(CSCC(F)(F)F)N([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=C2S1(=O)=O	3639.0	Semi standard non polar	33892256
Polythiazide,3TBDMS,isomer #1	CN1C(CSCC(F)(F)F)N([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=C2S1(=O)=O	4254.5	Standard non polar	33892256
Polythiazide,3TBDMS,isomer #1	CN1C(CSCC(F)(F)F)N([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=C2S1(=O)=O	3701.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Polythiazide GC-MS (Non-derivatized) - 70eV, Positive	splash10-016v-6598300000-da70dfe63bf7c73c6097	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Polythiazide 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 - Polythiazide 10V, Positive-QTOF	splash10-000i-0204900000-34f0fad758381f4a2cad	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polythiazide 20V, Positive-QTOF	splash10-014i-3972100000-ee62da0c273fb1a1e4ea	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polythiazide 40V, Positive-QTOF	splash10-01ot-6696000000-705b8d8ea7ed936c7d46	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polythiazide 10V, Negative-QTOF	splash10-0006-1219000000-a07dd5653590483d3ec3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polythiazide 20V, Negative-QTOF	splash10-0200-9727400000-99669726704eeaf7beaf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polythiazide 40V, Negative-QTOF	splash10-004i-9110000000-a6fb7cf19b5d9fa5d38b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polythiazide 10V, Positive-QTOF	splash10-000i-0000900000-c181b59a993d352abac7	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polythiazide 20V, Positive-QTOF	splash10-000i-0100900000-3355b1287398915326ce	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polythiazide 40V, Positive-QTOF	splash10-03dm-2489500000-679f9280b2ccdb12f774	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polythiazide 10V, Negative-QTOF	splash10-000i-0000900000-c0dbbe24eddc3668a57d	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polythiazide 20V, Negative-QTOF	splash10-000i-3004900000-48d5ae0871023e96f0c7	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polythiazide 40V, Negative-QTOF	splash10-004i-9132000000-2d2fb582e563968b7395	2021-10-11	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Polythiazide Action Pathway		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01324	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01324	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB01324

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4704

KEGG Compound ID

C07766

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Polythiazide

METLIN ID

Not Available

PubChem Compound

4870

PDB ID

Not Available

ChEBI ID

553832

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Enzymes

Enzyme Details

1. Solute carrier family 12 member 3

General function:: Involved in transport
Specific function:: Electrically silent transporter system. Mediates sodium and chloride reabsorption
Gene Name:: SLC12A3
Uniprot ID:: P55017
Molecular weight:: 113124.0

References

Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]
Monroy A, Plata C, Hebert SC, Gamba G: Characterization of the thiazide-sensitive Na(+)-Cl(-) cotransporter: a new model for ions and diuretics interaction. Am J Physiol Renal Physiol. 2000 Jul;279(1):F161-9. [PubMed:10894798 ]
Frindt G, McNair T, Dahlmann A, Jacobs-Palmer E, Palmer LG: Epithelial Na channels and short-term renal response to salt deprivation. Am J Physiol Renal Physiol. 2002 Oct;283(4):F717-26. [PubMed:12217863 ]

Showing metabocard for Polythiazide (HMDB0015419)

MOL for HMDB0015419 (Polythiazide)

3D MOL for HMDB0015419 (Polythiazide)

3D SDF for HMDB0015419 (Polythiazide)

3D-SDF for HMDB0015419 (Polythiazide)

PDB for HMDB0015419 (Polythiazide)

3D PDB for HMDB0015419 (Polythiazide)

SMILES for HMDB0015419 (Polythiazide)

INCHI for HMDB0015419 (Polythiazide)

Structure for HMDB0015419 (Polythiazide)

3D Structure for HMDB0015419 (Polythiazide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References