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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (6) Show 6 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:49 UTC

Update Date

2022-03-07 02:51:40 UTC

HMDB ID

HMDB0014580

Secondary Accession Numbers

HMDB14580

Metabolite Identification

Common Name

Bendroflumethiazide

Description

Bendroflumethiazide 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. It has been used in the treatment of familial hyperkalemia, hypertension, edema, and urinary tract disorders. (From Martindale, The Extra Pharmacopoeia, 30th ed, p810)As a diuretic, bendroflumethiazide inhibits active chloride reabsorption at the early distal tubule via the Na-Cl cotransporter, resulting in an increase in the excretion of sodium, chloride, and water. Thiazides like bendroflumethiazide 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 bendroflumethiazide is less well understood although it 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

436
  Mrv0541 02231214412D          

 27 29  0  0  1  0            999 V2000
    3.7934   -1.3862    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5207   -1.6248    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1548   -0.0253    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8867    1.0304    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0486    1.1366    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -2.1006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -2.1006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1548   -1.0970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8867   -2.1527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.9737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.2638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0486   -2.2589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2454   -1.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2454    0.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929   -0.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929   -0.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5207    0.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1 10  1  0  0  0  0
  1 14  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 19  1  0  0  0  0
  3 22  1  0  0  0  0
  4 22  1  0  0  0  0
  5 22  1  0  0  0  0
 10 13  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 21  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
M  END

HMDB0243722
     RDKit          3D
(S)-Bendroflumethiazide
 41 43  0  0  0  0  0  0  0  0999 V2000
    6.1244    0.9639    0.5848 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0058    1.4205   -0.6268 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.6828    1.2490   -1.9513 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7677    2.9234   -0.5000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5478    0.5270   -0.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3918    1.2766   -0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1882    0.6973    0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0888   -0.6741   -0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2186   -1.4317   -0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4679   -0.8195   -0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6546   -1.6251   -0.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2851   -1.2766   -2.0821 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1709   -2.9311   -1.1843 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5125   -1.8315    0.1516 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1738   -1.2628    0.0481 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4539   -0.6963   -0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4803   -1.1567    0.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8033   -0.5728    0.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0953    0.6334    1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3287    1.2299    1.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2397    0.5827    0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9507   -0.6242   -0.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7236   -1.1992   -0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5530    0.7090   -0.3296 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2518    1.6006    0.3706 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.4395    1.8007    1.8450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2494    2.9585   -0.2659 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7276    0.4925    1.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9189    0.4170    0.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4682    2.3618   -0.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1514   -2.5023   -0.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1687   -2.2753    0.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8235   -1.1437   -1.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5735   -2.2674    0.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1255   -1.0179    1.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3895    1.1525    1.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5607    2.1814    1.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2092    1.0315    0.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6604   -1.1291   -1.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4277   -2.1457   -0.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6914    1.0377   -1.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
  8 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 16 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  2  0
 10  5  1  0
 23 18  1  0
 25  7  1  0
  1 28  1  0
  1 29  1  0
  6 30  1  0
  9 31  1  0
 15 32  1  0
 16 33  1  0
 17 34  1  0
 17 35  1  0
 19 36  1  0
 20 37  1  0
 21 38  1  0
 22 39  1  0
 23 40  1  0
 24 41  1  0
M  END

436
  Mrv0541 02231214412D          

 27 29  0  0  1  0            999 V2000
    3.7934   -1.3862    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5207   -1.6248    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1548   -0.0253    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8867    1.0304    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0486    1.1366    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -2.1006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -2.1006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1548   -1.0970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8867   -2.1527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.9737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.2638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0486   -2.2589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2454   -1.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2454    0.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929   -0.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929   -0.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5207    0.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1 10  1  0  0  0  0
  1 14  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 19  1  0  0  0  0
  3 22  1  0  0  0  0
  4 22  1  0  0  0  0
  5 22  1  0  0  0  0
 10 13  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 21  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014580

> <DATABASE_NAME>
hmdb

> <SMILES>
NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C15H14F3N3O4S2/c16-15(17,18)10-7-11-13(8-12(10)26(19,22)23)27(24,25)21-14(20-11)6-9-4-2-1-3-5-9/h1-5,7-8,14,20-21H,6H2,(H2,19,22,23)

> <INCHI_KEY>
HDWIHXWEUNVBIY-UHFFFAOYSA-N

> <FORMULA>
C15H14F3N3O4S2

> <MOLECULAR_WEIGHT>
421.415

> <EXACT_MASS>
421.037781946

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
36.917354169529034

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-benzyl-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ⁶,2,4-benzothiadiazine-7-sulfonamide

> <ALOGPS_LOGP>
1.83

> <JCHEM_LOGP>
1.6983960133333333

> <ALOGPS_LOGS>
-3.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.099227129149186

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.043274240517011

> <JCHEM_PKA_STRONGEST_BASIC>
-3.094639602803892

> <JCHEM_POLAR_SURFACE_AREA>
118.36

> <JCHEM_REFRACTIVITY>
93.68460000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bendroflumethiazide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0243722
     RDKit          3D
(S)-Bendroflumethiazide
 41 43  0  0  0  0  0  0  0  0999 V2000
    6.1244    0.9639    0.5848 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0058    1.4205   -0.6268 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.6828    1.2490   -1.9513 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7677    2.9234   -0.5000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5478    0.5270   -0.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3918    1.2766   -0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1882    0.6973    0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0888   -0.6741   -0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2186   -1.4317   -0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4679   -0.8195   -0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6546   -1.6251   -0.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2851   -1.2766   -2.0821 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1709   -2.9311   -1.1843 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5125   -1.8315    0.1516 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1738   -1.2628    0.0481 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4539   -0.6963   -0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4803   -1.1567    0.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8033   -0.5728    0.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0953    0.6334    1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3287    1.2299    1.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2397    0.5827    0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9507   -0.6242   -0.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7236   -1.1992   -0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5530    0.7090   -0.3296 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2518    1.6006    0.3706 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.4395    1.8007    1.8450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2494    2.9585   -0.2659 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7276    0.4925    1.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9189    0.4170    0.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4682    2.3618   -0.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1514   -2.5023   -0.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1687   -2.2753    0.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8235   -1.1437   -1.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5735   -2.2674    0.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1255   -1.0179    1.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3895    1.1525    1.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5607    2.1814    1.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2092    1.0315    0.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6604   -1.1291   -1.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4277   -2.1457   -0.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6914    1.0377   -1.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
  8 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 16 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  2  0
 10  5  1  0
 23 18  1  0
 25  7  1  0
  1 28  1  0
  1 29  1  0
  6 30  1  0
  9 31  1  0
 15 32  1  0
 16 33  1  0
 17 34  1  0
 17 35  1  0
 19 36  1  0
 20 37  1  0
 21 38  1  0
 22 39  1  0
 23 40  1  0
 24 41  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 436                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0       7.081  -2.588   0.000  0.00  0.00           S+0
HETATM    2  S   UNK     0      12.172  -3.033   0.000  0.00  0.00           S+0
HETATM    3  F   UNK     0      13.356  -0.047   0.000  0.00  0.00           F+0
HETATM    4  F   UNK     0      10.989   1.923   0.000  0.00  0.00           F+0
HETATM    5  F   UNK     0      13.157   2.122   0.000  0.00  0.00           F+0
HETATM    6  O   UNK     0       7.851  -3.921   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       6.311  -3.921   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      13.356  -2.048   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      10.989  -4.018   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0       5.747  -1.818   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       7.081   0.492   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0      13.157  -4.217   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       5.747  -0.278   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.415  -1.818   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.415  -0.278   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.414   0.492   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.791  -2.641   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.791   0.546   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.187  -1.849   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.187  -0.245   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.414   2.032   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.172   0.938   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.080   2.802   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.747   2.802   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.080   4.342   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.747   4.342   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.414   5.112   0.000  0.00  0.00           C+0
CONECT    1    6    7   10   14                                             
CONECT    2    8    9   12   19                                             
CONECT    3   22                                                            
CONECT    4   22                                                            
CONECT    5   22                                                            
CONECT    6    1                                                            
CONECT    7    1                                                            
CONECT    8    2                                                            
CONECT    9    2                                                            
CONECT   10    1   13                                                       
CONECT   11   13   15                                                       
CONECT   12    2                                                            
CONECT   13   10   11   16                                                  
CONECT   14    1   15   17                                                  
CONECT   15   11   14   18                                                  
CONECT   16   13   21                                                       
CONECT   17   14   19                                                       
CONECT   18   15   20                                                       
CONECT   19    2   17   20                                                  
CONECT   20   18   19   22                                                  
CONECT   21   16   23   24                                                  
CONECT   22    3    4    5   20                                             
CONECT   23   21   25                                                       
CONECT   24   21   26                                                       
CONECT   25   23   27                                                       
CONECT   26   24   27                                                       
CONECT   27   25   26                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0014580
HETATM    1  N1  UNL     1       6.134   1.168  -0.155  1.00  0.00           N  
HETATM    2  S1  UNL     1       5.105   0.336   0.889  1.00  0.00           S  
HETATM    3  O1  UNL     1       4.961   1.147   2.171  1.00  0.00           O  
HETATM    4  O2  UNL     1       5.826  -0.932   1.333  1.00  0.00           O  
HETATM    5  C1  UNL     1       3.562  -0.097   0.316  1.00  0.00           C  
HETATM    6  C2  UNL     1       2.428   0.414   0.972  1.00  0.00           C  
HETATM    7  C3  UNL     1       1.172   0.120   0.579  1.00  0.00           C  
HETATM    8  C4  UNL     1       0.973  -0.710  -0.503  1.00  0.00           C  
HETATM    9  C5  UNL     1       2.076  -1.243  -1.187  1.00  0.00           C  
HETATM   10  C6  UNL     1       3.375  -0.926  -0.765  1.00  0.00           C  
HETATM   11  C7  UNL     1       4.559  -1.460  -1.448  1.00  0.00           C  
HETATM   12  F1  UNL     1       5.398  -0.525  -1.983  1.00  0.00           F  
HETATM   13  F2  UNL     1       4.094  -2.191  -2.558  1.00  0.00           F  
HETATM   14  F3  UNL     1       5.235  -2.411  -0.696  1.00  0.00           F  
HETATM   15  N2  UNL     1      -0.335  -1.006  -0.896  1.00  0.00           N  
HETATM   16  C8  UNL     1      -1.529  -0.259  -0.659  1.00  0.00           C  
HETATM   17  C9  UNL     1      -2.669  -1.147  -0.153  1.00  0.00           C  
HETATM   18  C10 UNL     1      -3.860  -0.269   0.057  1.00  0.00           C  
HETATM   19  C11 UNL     1      -4.131   0.363   1.252  1.00  0.00           C  
HETATM   20  C12 UNL     1      -5.239   1.177   1.441  1.00  0.00           C  
HETATM   21  C13 UNL     1      -6.111   1.370   0.399  1.00  0.00           C  
HETATM   22  C14 UNL     1      -5.864   0.750  -0.805  1.00  0.00           C  
HETATM   23  C15 UNL     1      -4.763  -0.057  -0.984  1.00  0.00           C  
HETATM   24  N3  UNL     1      -1.409   0.941   0.089  1.00  0.00           N  
HETATM   25  S2  UNL     1      -0.243   0.746   1.375  1.00  0.00           S  
HETATM   26  O3  UNL     1      -0.739  -0.162   2.440  1.00  0.00           O  
HETATM   27  O4  UNL     1       0.006   2.092   1.990  1.00  0.00           O  
HETATM   28  H1  UNL     1       6.028   2.195  -0.065  1.00  0.00           H  
HETATM   29  H2  UNL     1       7.106   0.832  -0.198  1.00  0.00           H  
HETATM   30  H3  UNL     1       2.563   1.070   1.826  1.00  0.00           H  
HETATM   31  H4  UNL     1       1.957  -1.893  -2.034  1.00  0.00           H  
HETATM   32  H5  UNL     1      -0.462  -1.911  -1.449  1.00  0.00           H  
HETATM   33  H6  UNL     1      -1.888   0.052  -1.689  1.00  0.00           H  
HETATM   34  H7  UNL     1      -2.913  -1.828  -0.978  1.00  0.00           H  
HETATM   35  H8  UNL     1      -2.415  -1.655   0.780  1.00  0.00           H  
HETATM   36  H9  UNL     1      -3.434   0.210   2.088  1.00  0.00           H  
HETATM   37  H10 UNL     1      -5.421   1.660   2.397  1.00  0.00           H  
HETATM   38  H11 UNL     1      -7.003   2.005   0.498  1.00  0.00           H  
HETATM   39  H12 UNL     1      -6.560   0.902  -1.638  1.00  0.00           H  
HETATM   40  H13 UNL     1      -4.540  -0.561  -1.927  1.00  0.00           H  
HETATM   41  H14 UNL     1      -1.030   1.690  -0.527  1.00  0.00           H  
CONECT    1    2   28   29
CONECT    2    3    3    4    4
CONECT    2    5
CONECT    5    6    6   10
CONECT    6    7   30
CONECT    7    8    8   25
CONECT    8    9   15
CONECT    9   10   10   31
CONECT   10   11
CONECT   11   12   13   14
CONECT   15   16   32
CONECT   16   17   24   33
CONECT   17   18   34   35
CONECT   18   19   19   23
CONECT   19   20   36
CONECT   20   21   21   37
CONECT   21   22   38
CONECT   22   23   23   39
CONECT   23   40
CONECT   24   25   41
CONECT   25   26   26   27   27
END

HMDB0243722
     RDKit          3D
(S)-Bendroflumethiazide
 41 43  0  0  0  0  0  0  0  0999 V2000
    6.1244    0.9639    0.5848 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0058    1.4205   -0.6268 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.6828    1.2490   -1.9513 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7677    2.9234   -0.5000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5478    0.5270   -0.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3918    1.2766   -0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1882    0.6973    0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0888   -0.6741   -0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2186   -1.4317   -0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4679   -0.8195   -0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6546   -1.6251   -0.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2851   -1.2766   -2.0821 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1709   -2.9311   -1.1843 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5125   -1.8315    0.1516 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1738   -1.2628    0.0481 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4539   -0.6963   -0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4803   -1.1567    0.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8033   -0.5728    0.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0953    0.6334    1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3287    1.2299    1.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2397    0.5827    0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9507   -0.6242   -0.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7236   -1.1992   -0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5530    0.7090   -0.3296 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2518    1.6006    0.3706 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.4395    1.8007    1.8450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2494    2.9585   -0.2659 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7276    0.4925    1.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9189    0.4170    0.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4682    2.3618   -0.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1514   -2.5023   -0.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1687   -2.2753    0.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8235   -1.1437   -1.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5735   -2.2674    0.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1255   -1.0179    1.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3895    1.1525    1.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5607    2.1814    1.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2092    1.0315    0.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6604   -1.1291   -1.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4277   -2.1457   -0.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6914    1.0377   -1.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
  8 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 16 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  2  0
 10  5  1  0
 23 18  1  0
 25  7  1  0
  1 28  1  0
  1 29  1  0
  6 30  1  0
  9 31  1  0
 15 32  1  0
 16 33  1  0
 17 34  1  0
 17 35  1  0
 19 36  1  0
 20 37  1  0
 21 38  1  0
 22 39  1  0
 23 40  1  0
 24 41  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
+--3-Benzyl-3,4-dihydro-6-(trifluoromethyl)-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide	ChEBI
6-Trifluoromethyl-3-benzyl-7-sulfamyl-3,4-dihydro-1,2,4-benzothiadiazine 1,1-dioxide	ChEBI
Bendrofluazide	ChEBI
Bendroflumethiazidum	ChEBI
Bendroflumetiazida	ChEBI
Benzhydroflumethiazide	ChEBI
Naturetin	Kegg
+--3-Benzyl-3,4-dihydro-6-(trifluoromethyl)-2H-1,2,4-benzothiadiazine-7-sulphonamide 1,1-dioxide	Generator
6-Trifluoromethyl-3-benzyl-7-sulphamyl-3,4-dihydro-1,2,4-benzothiadiazine 1,1-dioxide	Generator
Bendroflumethazide	HMDB
Bendrofumethiazide	HMDB
Benzydroflumethiazide	HMDB
Benzylhydroflumethiazide	HMDB
BHFT	HMDB
Bendroflumethiazide apothecon brand	MeSH, HMDB
Bristol-myers squibb brand OF bendroflumethiazide	MeSH, HMDB
DDSA brand OF bendroflumethiazide	MeSH, HMDB
Esberizid	MeSH, HMDB
Naturine	MeSH, HMDB
NeoNaClex	MeSH, HMDB
Schaper and brümmer brand OF bendroflumethiazide	MeSH, HMDB
Bendroflumethiazide berk brand	MeSH, HMDB
Bendroflumethiazide ddsa brand	MeSH, HMDB
Bendroflumethiazide goldshield brand	MeSH, HMDB
Bendroflumethiazide leo brand	MeSH, HMDB
Bristol myers squibb brand OF bendroflumethiazide	MeSH, HMDB
Urizid	MeSH, HMDB
Aprinox	MeSH, HMDB
Bendroflumethiazide protea brand	MeSH, HMDB
Benzide	MeSH, HMDB
BenzideM	MeSH, HMDB
Berkozide	MeSH, HMDB
leo Brand OF bendroflumethiazide	MeSH, HMDB
neo NaClex	MeSH, HMDB
Protea brand OF bendroflumethiazide	MeSH, HMDB
Apothecon brand OF bendroflumethiazide	MeSH, HMDB
Bendroflumethiazide knoll brand	MeSH, HMDB
Benzide m	MeSH, HMDB
Benzide-m	MeSH, HMDB
Berk brand OF bendroflumethiazide	MeSH, HMDB
Centyl	MeSH, HMDB
Goldshield brand OF bendroflumethiazide	MeSH, HMDB
Knoll brand OF bendroflumethiazide	MeSH, HMDB
neo-NaClex	MeSH, HMDB
Pluryl	MeSH, HMDB

Chemical Formula

C₁₅H₁₄F₃N₃O₄S₂

Average Molecular Weight

421.415

Monoisotopic Molecular Weight

421.037781946

IUPAC Name

3-benzyl-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ⁶,2,4-benzothiadiazine-7-sulfonamide

Traditional Name

bendroflumethiazide

CAS Registry Number

73-48-3

SMILES

NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F

InChI Identifier

InChI=1S/C15H14F3N3O4S2/c16-15(17,18)10-7-11-13(8-12(10)26(19,22)23)27(24,25)21-14(20-11)6-9-4-2-1-3-5-9/h1-5,7-8,14,20-21H,6H2,(H2,19,22,23)

InChI Key

HDWIHXWEUNVBIY-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
Monocyclic benzene moiety
Benzenoid
Organosulfonic acid amide
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Aminosulfonyl compound
Sulfonyl
Secondary amine
Azacycle
Alkyl fluoride
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organosulfur compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Organic nitrogen compound
Amine
Alkyl halide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

sulfonamide (CHEBI:3013 )
benzothiadiazine (CHEBI:3013 )

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

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	221 - 223 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.21 g/L	Not Available
LogP	1.7	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	Not Available	188.611	http://allccs.zhulab.cn/database/detail?ID=AllCCS00001051

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.21 g/L	ALOGPS
logP	1.83	ALOGPS
logP	1.7	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	9.04	ChemAxon
pKa (Strongest Basic)	-3.1	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	4	ChemAxon
Refractivity	93.68 m³·mol⁻¹	ChemAxon
Polarizability	36.92 Å³	ChemAxon
Number of Rings	3	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]+	185.636	30932474
DeepCCS	[M-H]-	183.278	30932474
DeepCCS	[M-2H]-	217.479	30932474
DeepCCS	[M+Na]+	192.572	30932474
AllCCS	[M+H]+	189.1	32859911
AllCCS	[M+H-H2O]+	186.6	32859911
AllCCS	[M+NH4]+	191.4	32859911
AllCCS	[M+Na]+	192.1	32859911
AllCCS	[M-H]-	180.4	32859911
AllCCS	[M+Na-2H]-	180.1	32859911
AllCCS	[M+HCOO]-	179.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Bendroflumethiazide	NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F	5507.1	Standard polar	33892256
Bendroflumethiazide	NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F	2890.2	Standard non polar	33892256
Bendroflumethiazide	NS(=O)(=O)C1=CC2=C(NC(CC3=CC=CC=C3)NS2(=O)=O)C=C1C(F)(F)F	3513.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Bendroflumethiazide,1TMS,isomer #1	C[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1C(F)(F)F)NC(CC1=CC=CC=C1)NS2(=O)=O	3165.8	Semi standard non polar	33892256
Bendroflumethiazide,1TMS,isomer #1	C[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1C(F)(F)F)NC(CC1=CC=CC=C1)NS2(=O)=O	3234.3	Standard non polar	33892256
Bendroflumethiazide,1TMS,isomer #1	C[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1C(F)(F)F)NC(CC1=CC=CC=C1)NS2(=O)=O	4319.2	Standard polar	33892256
Bendroflumethiazide,1TMS,isomer #2	C[Si](C)(C)N1C2=CC(C(F)(F)F)=C(S(N)(=O)=O)C=C2S(=O)(=O)NC1CC1=CC=CC=C1	3018.3	Semi standard non polar	33892256
Bendroflumethiazide,1TMS,isomer #2	C[Si](C)(C)N1C2=CC(C(F)(F)F)=C(S(N)(=O)=O)C=C2S(=O)(=O)NC1CC1=CC=CC=C1	3300.9	Standard non polar	33892256
Bendroflumethiazide,1TMS,isomer #2	C[Si](C)(C)N1C2=CC(C(F)(F)F)=C(S(N)(=O)=O)C=C2S(=O)(=O)NC1CC1=CC=CC=C1	4463.0	Standard polar	33892256
Bendroflumethiazide,1TMS,isomer #3	C[Si](C)(C)N1C(CC2=CC=CC=C2)NC2=CC(C(F)(F)F)=C(S(N)(=O)=O)C=C2S1(=O)=O	3080.8	Semi standard non polar	33892256
Bendroflumethiazide,1TMS,isomer #3	C[Si](C)(C)N1C(CC2=CC=CC=C2)NC2=CC(C(F)(F)F)=C(S(N)(=O)=O)C=C2S1(=O)=O	3264.6	Standard non polar	33892256
Bendroflumethiazide,1TMS,isomer #3	C[Si](C)(C)N1C(CC2=CC=CC=C2)NC2=CC(C(F)(F)F)=C(S(N)(=O)=O)C=C2S1(=O)=O	4761.3	Standard polar	33892256
Bendroflumethiazide,2TMS,isomer #1	C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=CC2=C(C=C1C(F)(F)F)NC(CC1=CC=CC=C1)NS2(=O)=O	3099.0	Semi standard non polar	33892256
Bendroflumethiazide,2TMS,isomer #1	C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=CC2=C(C=C1C(F)(F)F)NC(CC1=CC=CC=C1)NS2(=O)=O	3424.7	Standard non polar	33892256
Bendroflumethiazide,2TMS,isomer #1	C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=CC2=C(C=C1C(F)(F)F)NC(CC1=CC=CC=C1)NS2(=O)=O	4213.3	Standard polar	33892256
Bendroflumethiazide,2TMS,isomer #2	C[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1C(F)(F)F)N([Si](C)(C)C)C(CC1=CC=CC=C1)NS2(=O)=O	3084.6	Semi standard non polar	33892256
Bendroflumethiazide,2TMS,isomer #2	C[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1C(F)(F)F)N([Si](C)(C)C)C(CC1=CC=CC=C1)NS2(=O)=O	3428.2	Standard non polar	33892256
Bendroflumethiazide,2TMS,isomer #2	C[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1C(F)(F)F)N([Si](C)(C)C)C(CC1=CC=CC=C1)NS2(=O)=O	3816.0	Standard polar	33892256
Bendroflumethiazide,2TMS,isomer #3	C[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1C(F)(F)F)NC(CC1=CC=CC=C1)N([Si](C)(C)C)S2(=O)=O	3167.7	Semi standard non polar	33892256
Bendroflumethiazide,2TMS,isomer #3	C[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1C(F)(F)F)NC(CC1=CC=CC=C1)N([Si](C)(C)C)S2(=O)=O	3377.4	Standard non polar	33892256
Bendroflumethiazide,2TMS,isomer #3	C[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1C(F)(F)F)NC(CC1=CC=CC=C1)N([Si](C)(C)C)S2(=O)=O	4229.6	Standard polar	33892256
Bendroflumethiazide,2TMS,isomer #4	C[Si](C)(C)N1C2=CC(C(F)(F)F)=C(S(N)(=O)=O)C=C2S(=O)(=O)N([Si](C)(C)C)C1CC1=CC=CC=C1	3063.0	Semi standard non polar	33892256
Bendroflumethiazide,2TMS,isomer #4	C[Si](C)(C)N1C2=CC(C(F)(F)F)=C(S(N)(=O)=O)C=C2S(=O)(=O)N([Si](C)(C)C)C1CC1=CC=CC=C1	3422.6	Standard non polar	33892256
Bendroflumethiazide,2TMS,isomer #4	C[Si](C)(C)N1C2=CC(C(F)(F)F)=C(S(N)(=O)=O)C=C2S(=O)(=O)N([Si](C)(C)C)C1CC1=CC=CC=C1	4345.7	Standard polar	33892256
Bendroflumethiazide,3TMS,isomer #1	C[Si](C)(C)N1C2=CC(C(F)(F)F)=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C2S(=O)(=O)NC1CC1=CC=CC=C1	3100.2	Semi standard non polar	33892256
Bendroflumethiazide,3TMS,isomer #1	C[Si](C)(C)N1C2=CC(C(F)(F)F)=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C2S(=O)(=O)NC1CC1=CC=CC=C1	3613.0	Standard non polar	33892256
Bendroflumethiazide,3TMS,isomer #1	C[Si](C)(C)N1C2=CC(C(F)(F)F)=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C2S(=O)(=O)NC1CC1=CC=CC=C1	3769.4	Standard polar	33892256
Bendroflumethiazide,3TMS,isomer #2	C[Si](C)(C)N1C(CC2=CC=CC=C2)NC2=CC(C(F)(F)F)=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C2S1(=O)=O	3187.0	Semi standard non polar	33892256
Bendroflumethiazide,3TMS,isomer #2	C[Si](C)(C)N1C(CC2=CC=CC=C2)NC2=CC(C(F)(F)F)=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C2S1(=O)=O	3577.2	Standard non polar	33892256
Bendroflumethiazide,3TMS,isomer #2	C[Si](C)(C)N1C(CC2=CC=CC=C2)NC2=CC(C(F)(F)F)=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C2S1(=O)=O	4148.9	Standard polar	33892256
Bendroflumethiazide,3TMS,isomer #3	C[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1C(F)(F)F)N([Si](C)(C)C)C(CC1=CC=CC=C1)N([Si](C)(C)C)S2(=O)=O	3132.3	Semi standard non polar	33892256
Bendroflumethiazide,3TMS,isomer #3	C[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1C(F)(F)F)N([Si](C)(C)C)C(CC1=CC=CC=C1)N([Si](C)(C)C)S2(=O)=O	3518.7	Standard non polar	33892256
Bendroflumethiazide,3TMS,isomer #3	C[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1C(F)(F)F)N([Si](C)(C)C)C(CC1=CC=CC=C1)N([Si](C)(C)C)S2(=O)=O	3843.3	Standard polar	33892256
Bendroflumethiazide,4TMS,isomer #1	C[Si](C)(C)N1C2=CC(C(F)(F)F)=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C2S(=O)(=O)N([Si](C)(C)C)C1CC1=CC=CC=C1	3178.0	Semi standard non polar	33892256
Bendroflumethiazide,4TMS,isomer #1	C[Si](C)(C)N1C2=CC(C(F)(F)F)=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C2S(=O)(=O)N([Si](C)(C)C)C1CC1=CC=CC=C1	3712.2	Standard non polar	33892256
Bendroflumethiazide,4TMS,isomer #1	C[Si](C)(C)N1C2=CC(C(F)(F)F)=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C2S(=O)(=O)N([Si](C)(C)C)C1CC1=CC=CC=C1	3844.2	Standard polar	33892256
Bendroflumethiazide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1C(F)(F)F)NC(CC1=CC=CC=C1)NS2(=O)=O	3345.9	Semi standard non polar	33892256
Bendroflumethiazide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1C(F)(F)F)NC(CC1=CC=CC=C1)NS2(=O)=O	3489.4	Standard non polar	33892256
Bendroflumethiazide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1C(F)(F)F)NC(CC1=CC=CC=C1)NS2(=O)=O	4286.6	Standard polar	33892256
Bendroflumethiazide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C2=CC(C(F)(F)F)=C(S(N)(=O)=O)C=C2S(=O)(=O)NC1CC1=CC=CC=C1	3279.7	Semi standard non polar	33892256
Bendroflumethiazide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C2=CC(C(F)(F)F)=C(S(N)(=O)=O)C=C2S(=O)(=O)NC1CC1=CC=CC=C1	3515.8	Standard non polar	33892256
Bendroflumethiazide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C2=CC(C(F)(F)F)=C(S(N)(=O)=O)C=C2S(=O)(=O)NC1CC1=CC=CC=C1	4489.1	Standard polar	33892256
Bendroflumethiazide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(CC2=CC=CC=C2)NC2=CC(C(F)(F)F)=C(S(N)(=O)=O)C=C2S1(=O)=O	3270.2	Semi standard non polar	33892256
Bendroflumethiazide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(CC2=CC=CC=C2)NC2=CC(C(F)(F)F)=C(S(N)(=O)=O)C=C2S1(=O)=O	3505.1	Standard non polar	33892256
Bendroflumethiazide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(CC2=CC=CC=C2)NC2=CC(C(F)(F)F)=C(S(N)(=O)=O)C=C2S1(=O)=O	4739.9	Standard polar	33892256
Bendroflumethiazide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC2=C(C=C1C(F)(F)F)NC(CC1=CC=CC=C1)NS2(=O)=O	3538.5	Semi standard non polar	33892256
Bendroflumethiazide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC2=C(C=C1C(F)(F)F)NC(CC1=CC=CC=C1)NS2(=O)=O	3904.0	Standard non polar	33892256
Bendroflumethiazide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC2=C(C=C1C(F)(F)F)NC(CC1=CC=CC=C1)NS2(=O)=O	4191.8	Standard polar	33892256
Bendroflumethiazide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1C(F)(F)F)N([Si](C)(C)C(C)(C)C)C(CC1=CC=CC=C1)NS2(=O)=O	3535.2	Semi standard non polar	33892256
Bendroflumethiazide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1C(F)(F)F)N([Si](C)(C)C(C)(C)C)C(CC1=CC=CC=C1)NS2(=O)=O	3891.9	Standard non polar	33892256
Bendroflumethiazide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1C(F)(F)F)N([Si](C)(C)C(C)(C)C)C(CC1=CC=CC=C1)NS2(=O)=O	3868.9	Standard polar	33892256
Bendroflumethiazide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1C(F)(F)F)NC(CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)S2(=O)=O	3531.8	Semi standard non polar	33892256
Bendroflumethiazide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1C(F)(F)F)NC(CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)S2(=O)=O	3892.0	Standard non polar	33892256
Bendroflumethiazide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1C(F)(F)F)NC(CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)S2(=O)=O	4210.1	Standard polar	33892256
Bendroflumethiazide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C2=CC(C(F)(F)F)=C(S(N)(=O)=O)C=C2S(=O)(=O)N([Si](C)(C)C(C)(C)C)C1CC1=CC=CC=C1	3499.3	Semi standard non polar	33892256
Bendroflumethiazide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C2=CC(C(F)(F)F)=C(S(N)(=O)=O)C=C2S(=O)(=O)N([Si](C)(C)C(C)(C)C)C1CC1=CC=CC=C1	3895.1	Standard non polar	33892256
Bendroflumethiazide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C2=CC(C(F)(F)F)=C(S(N)(=O)=O)C=C2S(=O)(=O)N([Si](C)(C)C(C)(C)C)C1CC1=CC=CC=C1	4399.1	Standard polar	33892256
Bendroflumethiazide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C2=CC(C(F)(F)F)=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2S(=O)(=O)NC1CC1=CC=CC=C1	3760.5	Semi standard non polar	33892256
Bendroflumethiazide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C2=CC(C(F)(F)F)=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2S(=O)(=O)NC1CC1=CC=CC=C1	4310.2	Standard non polar	33892256
Bendroflumethiazide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C2=CC(C(F)(F)F)=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2S(=O)(=O)NC1CC1=CC=CC=C1	3855.5	Standard polar	33892256
Bendroflumethiazide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C(CC2=CC=CC=C2)NC2=CC(C(F)(F)F)=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2S1(=O)=O	3767.1	Semi standard non polar	33892256
Bendroflumethiazide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C(CC2=CC=CC=C2)NC2=CC(C(F)(F)F)=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2S1(=O)=O	4317.3	Standard non polar	33892256
Bendroflumethiazide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C(CC2=CC=CC=C2)NC2=CC(C(F)(F)F)=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2S1(=O)=O	4151.6	Standard polar	33892256
Bendroflumethiazide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1C(F)(F)F)N([Si](C)(C)C(C)(C)C)C(CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)S2(=O)=O	3730.7	Semi standard non polar	33892256
Bendroflumethiazide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1C(F)(F)F)N([Si](C)(C)C(C)(C)C)C(CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)S2(=O)=O	4279.8	Standard non polar	33892256
Bendroflumethiazide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1C(F)(F)F)N([Si](C)(C)C(C)(C)C)C(CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)S2(=O)=O	3938.7	Standard polar	33892256
Bendroflumethiazide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C2=CC(C(F)(F)F)=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2S(=O)(=O)N([Si](C)(C)C(C)(C)C)C1CC1=CC=CC=C1	3953.9	Semi standard non polar	33892256
Bendroflumethiazide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C2=CC(C(F)(F)F)=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2S(=O)(=O)N([Si](C)(C)C(C)(C)C)C1CC1=CC=CC=C1	4686.8	Standard non polar	33892256
Bendroflumethiazide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C2=CC(C(F)(F)F)=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2S(=O)(=O)N([Si](C)(C)C(C)(C)C)C1CC1=CC=CC=C1	3977.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Bendroflumethiazide GC-MS (Non-derivatized) - 70eV, Positive	splash10-002f-9256200000-2f09810d08c3b35be5f0	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bendroflumethiazide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bendroflumethiazide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bendroflumethiazide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bendroflumethiazide LC-ESI-qTof , Positive-QTOF	splash10-00di-0353900000-1c8856fba9af1de07f87	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bendroflumethiazide , positive-QTOF	splash10-00di-0353900000-1c8856fba9af1de07f87	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bendroflumethiazide , positive-QTOF	splash10-044i-3891000000-67bb3f0457a6200bf63e	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bendroflumethiazide 10V, Positive-QTOF	splash10-00di-0001900000-1c849cc4bcd762034d79	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bendroflumethiazide 20V, Positive-QTOF	splash10-0fkc-2418900000-25933e874d81c814b797	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bendroflumethiazide 40V, Positive-QTOF	splash10-0076-9266000000-3bb75436e40cf56f78f6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bendroflumethiazide 10V, Negative-QTOF	splash10-00di-1004900000-f3cae66d652083651bc3	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bendroflumethiazide 20V, Negative-QTOF	splash10-00di-5917700000-851542f7279cbf5f3d05	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bendroflumethiazide 40V, Negative-QTOF	splash10-002f-9000000000-6995f6142329f7f31e6f	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bendroflumethiazide 10V, Negative-QTOF	splash10-00di-0000900000-3443d3c30769b641d1ca	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bendroflumethiazide 20V, Negative-QTOF	splash10-00di-1000900000-c68d28cd629dd559373a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bendroflumethiazide 40V, Negative-QTOF	splash10-00fs-7394100000-fb480049aa3b9433389a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bendroflumethiazide 10V, Positive-QTOF	splash10-00di-0000900000-4fe27d3625e4e1d204f8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bendroflumethiazide 20V, Positive-QTOF	splash10-00dl-5000900000-806a662f295d40b18d5a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bendroflumethiazide 40V, Positive-QTOF	splash10-0006-9000000000-3fb47aed873a01dbd887	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Bendroflumethiazide 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 DB00436	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00436	21059682	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

C00030040

Chemspider ID

2225

KEGG Compound ID

C07758

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Bendroflumethiazide

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

3013

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Not Available

Enzymes

Enzyme Details

1. Thiopurine S-methyltransferase

General function:: Involved in thiopurine S-methyltransferase activity
Specific function:: Catalyzes the S-methylation of thiopurine drugs such as 6-mercaptopurine.
Gene Name:: TPMT
Uniprot ID:: P51580
Molecular weight:: 28180.09

References

Lysaa RA, Giverhaug T, Wold HL, Aarbakke J: Inhibition of human thiopurine methyltransferase by furosemide, bendroflumethiazide and trichlormethiazide. Eur J Clin Pharmacol. 1996;49(5):393-6. [PubMed:8866635 ]

Enzyme Details

2. Calcium-activated potassium channel subunit alpha-1

General function:: Involved in ion channel activity
Specific function:: Potassium channel activated by both membrane depolarization or increase in cytosolic Ca(2+) that mediates export of K(+). It is also activated by the concentration of cytosolic Mg(2+). Its activation dampens the excitatory events that elevate the cytosolic Ca(2+) concentration and/or depolarize the cell membrane. It therefore contributes to repolarization of the membrane potential. Plays a key role in controlling excitability in a number of systems, such as regulation of the contraction of smooth muscle, the tuning of hair cells in the cochlea, regulation of transmitter release, and innate immunity. In smooth muscles, its activation by high level of Ca(2+), caused by ryanodine receptors in the sarcoplasmic reticulum, regulates the membrane potential. In cochlea cells, its number and kinetic properties partly determine the characteristic frequency of each hair cell and thereby helps to establish a tonotopic map. Kinetics of KCNMA1 channels are determined by alternative splicing, phosphorylation status and its combination with modulating beta subunits. Highly sensitive to both iberiotoxin (IbTx) and charybdotoxin (CTX)
Gene Name:: KCNMA1
Uniprot ID:: Q12791
Molecular weight:: 137558.1

References

Tricarico D, Barbieri M, Mele A, Carbonara G, Camerino DC: Carbonic anhydrase inhibitors are specific openers of skeletal muscle BK channel of K+-deficient rats. FASEB J. 2004 Apr;18(6):760-1. Epub 2004 Feb 6. [PubMed:14766795 ]

Enzyme Details

3. Carbonic anhydrase 1

General function:: Involved in carbonate dehydratase activity
Specific function:: Reversible hydration of carbon dioxide. Can hydrates cyanamide to urea.
Gene Name:: CA1
Uniprot ID:: P00915
Molecular weight:: 28870.0

References

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]

Enzyme Details

4. Carbonic anhydrase 2

General function:: Involved in carbonate dehydratase activity
Specific function:: Essential for bone resorption and osteoclast differentiation (By similarity). Reversible hydration of carbon dioxide. Can hydrate cyanamide to urea. Involved in the regulation of fluid secretion into the anterior chamber of the eye.
Gene Name:: CA2
Uniprot ID:: P00918
Molecular weight:: 29245.895

References

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]

Enzyme Details

5. 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 ]
Vallon V, Rieg T, Ahn SY, Wu W, Eraly SA, Nigam SK: Overlapping in vitro and in vivo specificities of the organic anion transporters OAT1 and OAT3 for loop and thiazide diuretics. Am J Physiol Renal Physiol. 2008 Apr;294(4):F867-73. doi: 10.1152/ajprenal.00528.2007. Epub 2008 Jan 23. [PubMed:18216144 ]

Enzyme Details

6. Carbonic anhydrase 4

General function:: Involved in carbonate dehydratase activity
Specific function:: Reversible hydration of carbon dioxide. May stimulate the sodium/bicarbonate transporter activity of SLC4A4 that acts in pH homeostasis. It is essential for acid overload removal from the retina and retina epithelium, and acid release in the choriocapillaris in the choroid.
Gene Name:: CA4
Uniprot ID:: P22748
Molecular weight:: 35032.075

References

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]

Showing metabocard for Bendroflumethiazide (HMDB0014580)

MOL for HMDB0014580 (Bendroflumethiazide)

3D MOL for HMDB0014580 (Bendroflumethiazide)

3D SDF for HMDB0014580 (Bendroflumethiazide)

3D-SDF for HMDB0014580 (Bendroflumethiazide)

PDB for HMDB0014580 (Bendroflumethiazide)

3D PDB for HMDB0014580 (Bendroflumethiazide)

SMILES for HMDB0014580 (Bendroflumethiazide)

INCHI for HMDB0014580 (Bendroflumethiazide)

Structure for HMDB0014580 (Bendroflumethiazide)

3D Structure for HMDB0014580 (Bendroflumethiazide)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References

References

References

References

References

References