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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-13 11:41:40 UTC

Update Date

2022-03-07 02:57:12 UTC

HMDB ID

HMDB0041831

Secondary Accession Numbers

HMDB41831

Metabolite Identification

Common Name

Azosemide

Description

Azosemide, also known as diart or azosemidum, belongs to the class of organic compounds known as phenyltetrazoles and derivatives. Phenyltetrazoles and derivatives are compounds containing a phenyltetrazole skeleton, which consists of a tetrazole bound to a phenyl group. Based on a literature review a significant number of articles have been published on Azosemide.

Structure

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

HMDB0041831
     RDKit          3D
Azosemide
 34 36  0  0  0  0  0  0  0  0999 V2000
    3.3554    2.4213   -2.3952 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8023    1.1921   -1.2452 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.7186    1.7386   -0.1908 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5098    0.1038   -1.9998 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3628    0.4984   -0.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0767   -0.8376   -0.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368   -1.4435   -0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132   -2.8687   -0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5734   -3.6813   -0.9657 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1562   -4.9148   -0.9881 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0144   -4.9328   -0.3200 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2468   -3.7026    0.1009 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0793   -0.6195    0.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1029   -1.1109    1.1918 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0394   -0.2487    1.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6370    0.7390    0.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4881    1.7802    1.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8865    2.5209    0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4178    2.1861   -1.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4264    0.8352   -0.7743 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3423    0.7336    0.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4759    1.2761    0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8421    2.9898    0.3093 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8138    3.3019   -2.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3119    2.4964   -2.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7627   -1.4967   -1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5416   -5.8101   -0.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3293   -2.1046    1.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8275   -0.8531    2.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5597    0.3533    2.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8136    1.9714    2.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5750    3.3872    0.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6493    2.6933   -2.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3065    1.4066    1.2527 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  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
  7 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 13 21  1  0
 21 22  2  0
 22 23  1  0
 22  5  1  0
 12  8  2  0
 20 16  1  0
  1 24  1  0
  1 25  1  0
  6 26  1  0
 11 27  1  0
 14 28  1  0
 15 29  1  0
 15 30  1  0
 17 31  1  0
 18 32  1  0
 19 33  1  0
 21 34  1  0
M  END


  Mrv0541 09131211412D          

 23 25  0  0  0  0            999 V2000
    4.5926   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    3.6509    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    5.3009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.1759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2830    2.3365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9505    1.1804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7310    1.7234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1435    1.0089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2906    4.4759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6406    4.4759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127   -0.5465    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    4.4759    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  7  2  2  0  0  0  0
  7  6  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  5  2  0  0  0  0
 10  8  1  0  0  0  0
 11  4  1  0  0  0  0
 11  9  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 15  6  1  0  0  0  0
 15 10  1  0  0  0  0
 16 12  2  0  0  0  0
 17 12  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  2  0  0  0  0
 19 18  1  0  0  0  0
 22  3  1  0  0  0  0
 22  7  1  0  0  0  0
 23 11  1  0  0  0  0
 23 14  1  0  0  0  0
 23 20  2  0  0  0  0
 23 21  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041831

> <DATABASE_NAME>
hmdb

> <SMILES>
NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CS2)C(=C1)C1=NNN=N1

> <INCHI_IDENTIFIER>
InChI=1S/C12H11ClN6O2S2/c13-9-5-10(15-6-7-2-1-3-22-7)8(12-16-18-19-17-12)4-11(9)23(14,20)21/h1-5,15H,6H2,(H2,14,20,21)(H,16,17,18,19)

> <INCHI_KEY>
HMEDEBAJARCKCT-UHFFFAOYSA-N

> <FORMULA>
C12H11ClN6O2S2

> <MOLECULAR_WEIGHT>
370.838

> <EXACT_MASS>
370.007342713

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
34.56310901099636

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chloro-5-(2H-1,2,3,4-tetrazol-5-yl)-4-[(thiophen-2-ylmethyl)amino]benzene-1-sulfonamide

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
2.3807335043333335

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.605564695938167

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.383769874389292

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7681074539526156

> <JCHEM_POLAR_SURFACE_AREA>
126.65

> <JCHEM_REFRACTIVITY>
102.07919999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
azosemide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041831
     RDKit          3D
Azosemide
 34 36  0  0  0  0  0  0  0  0999 V2000
    3.3554    2.4213   -2.3952 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8023    1.1921   -1.2452 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.7186    1.7386   -0.1908 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5098    0.1038   -1.9998 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3628    0.4984   -0.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0767   -0.8376   -0.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368   -1.4435   -0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132   -2.8687   -0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5734   -3.6813   -0.9657 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1562   -4.9148   -0.9881 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0144   -4.9328   -0.3200 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2468   -3.7026    0.1009 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0793   -0.6195    0.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1029   -1.1109    1.1918 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0394   -0.2487    1.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6370    0.7390    0.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4881    1.7802    1.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8865    2.5209    0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4178    2.1861   -1.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4264    0.8352   -0.7743 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3423    0.7336    0.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4759    1.2761    0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8421    2.9898    0.3093 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8138    3.3019   -2.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3119    2.4964   -2.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7627   -1.4967   -1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5416   -5.8101   -0.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3293   -2.1046    1.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8275   -0.8531    2.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5597    0.3533    2.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8136    1.9714    2.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5750    3.3872    0.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6493    2.6933   -2.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3065    1.4066    1.2527 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  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
  7 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 13 21  1  0
 21 22  2  0
 22 23  1  0
 22  5  1  0
 12  8  2  0
 20 16  1  0
  1 24  1  0
  1 25  1  0
  6 26  1  0
 11 27  1  0
 14 28  1  0
 15 29  1  0
 15 30  1  0
 17 31  1  0
 18 32  1  0
 19 33  1  0
 21 34  1  0
M  END

HEADER    PROTEIN                                 13-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-SEP-12         0                                  
HETATM    1  C   UNK     0       8.573  -2.485   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.049  -1.020   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.033  -2.485   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.136   6.045   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.803   4.505   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.803   1.425   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.803  -0.115   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.136   4.505   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.803   6.045   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.469   3.735   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.469   6.815   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.802   3.735   0.000  0.00  0.00           C+0
HETATM   13 Cl   UNK     0       9.137   6.815   0.000  0.00  0.00          Cl+0
HETATM   14  N   UNK     0       6.469   9.895   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0       6.469   2.195   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0       2.395   4.361   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0       3.641   2.203   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0       1.365   3.217   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0       2.135   1.883   0.000  0.00  0.00           N+0
HETATM   20  O   UNK     0       8.009   8.355   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       4.929   8.355   0.000  0.00  0.00           O+0
HETATM   22  S   UNK     0       6.557  -1.020   0.000  0.00  0.00           S+0
HETATM   23  S   UNK     0       6.469   8.355   0.000  0.00  0.00           S+0
CONECT    1    2    3                                                       
CONECT    2    1    7                                                       
CONECT    3    1   22                                                       
CONECT    4    8   11                                                       
CONECT    5    9   10                                                       
CONECT    6    7   15                                                       
CONECT    7    2    6   22                                                  
CONECT    8    4   10   12                                                  
CONECT    9    5   11   13                                                  
CONECT   10    5    8   15                                                  
CONECT   11    4    9   23                                                  
CONECT   12    8   16   17                                                  
CONECT   13    9                                                            
CONECT   14   23                                                            
CONECT   15    6   10                                                       
CONECT   16   12   18                                                       
CONECT   17   12   19                                                       
CONECT   18   16   19                                                       
CONECT   19   17   18                                                       
CONECT   20   23                                                            
CONECT   21   23                                                            
CONECT   22    3    7                                                       
CONECT   23   11   14   20   21                                             
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

COMPND    HMDB0041831
HETATM    1  N1  UNL     1       3.355   2.421  -2.395  1.00  0.00           N  
HETATM    2  S1  UNL     1       3.802   1.192  -1.245  1.00  0.00           S  
HETATM    3  O1  UNL     1       4.719   1.739  -0.191  1.00  0.00           O  
HETATM    4  O2  UNL     1       4.510   0.104  -2.000  1.00  0.00           O  
HETATM    5  C1  UNL     1       2.363   0.498  -0.538  1.00  0.00           C  
HETATM    6  C2  UNL     1       2.077  -0.838  -0.655  1.00  0.00           C  
HETATM    7  C3  UNL     1       0.937  -1.443  -0.107  1.00  0.00           C  
HETATM    8  C4  UNL     1       0.713  -2.869  -0.283  1.00  0.00           C  
HETATM    9  N2  UNL     1       1.573  -3.681  -0.966  1.00  0.00           N  
HETATM   10  N3  UNL     1       1.156  -4.915  -0.988  1.00  0.00           N  
HETATM   11  N4  UNL     1       0.014  -4.933  -0.320  1.00  0.00           N  
HETATM   12  N5  UNL     1      -0.247  -3.703   0.101  1.00  0.00           N  
HETATM   13  C5  UNL     1       0.079  -0.620   0.581  1.00  0.00           C  
HETATM   14  N6  UNL     1      -1.103  -1.111   1.192  1.00  0.00           N  
HETATM   15  C6  UNL     1      -2.039  -0.249   1.881  1.00  0.00           C  
HETATM   16  C7  UNL     1      -2.637   0.739   0.914  1.00  0.00           C  
HETATM   17  C8  UNL     1      -3.488   1.780   1.180  1.00  0.00           C  
HETATM   18  C9  UNL     1      -3.887   2.521   0.143  1.00  0.00           C  
HETATM   19  C10 UNL     1      -3.418   2.186  -1.097  1.00  0.00           C  
HETATM   20  S2  UNL     1      -2.426   0.835  -0.774  1.00  0.00           S  
HETATM   21  C11 UNL     1       0.342   0.734   0.717  1.00  0.00           C  
HETATM   22  C12 UNL     1       1.476   1.276   0.158  1.00  0.00           C  
HETATM   23 CL1  UNL     1       1.842   2.990   0.309  1.00  0.00          CL  
HETATM   24  H1  UNL     1       3.814   3.302  -2.079  1.00  0.00           H  
HETATM   25  H2  UNL     1       2.312   2.496  -2.431  1.00  0.00           H  
HETATM   26  H3  UNL     1       2.763  -1.497  -1.206  1.00  0.00           H  
HETATM   27  H4  UNL     1      -0.542  -5.810  -0.183  1.00  0.00           H  
HETATM   28  H5  UNL     1      -1.329  -2.105   1.163  1.00  0.00           H  
HETATM   29  H6  UNL     1      -2.827  -0.853   2.365  1.00  0.00           H  
HETATM   30  H7  UNL     1      -1.560   0.353   2.673  1.00  0.00           H  
HETATM   31  H8  UNL     1      -3.814   1.971   2.230  1.00  0.00           H  
HETATM   32  H9  UNL     1      -4.575   3.387   0.248  1.00  0.00           H  
HETATM   33  H10 UNL     1      -3.649   2.693  -2.052  1.00  0.00           H  
HETATM   34  H11 UNL     1      -0.307   1.407   1.253  1.00  0.00           H  
CONECT    1    2   24   25
CONECT    2    3    3    4    4
CONECT    2    5
CONECT    5    6    6   22
CONECT    6    7   26
CONECT    7    8   13   13
CONECT    8    9   12   12
CONECT    9   10   10
CONECT   10   11
CONECT   11   12   27
CONECT   13   14   21
CONECT   14   15   28
CONECT   15   16   29   30
CONECT   16   17   17   20
CONECT   17   18   31
CONECT   18   19   19   32
CONECT   19   20   33
CONECT   21   22   22   34
CONECT   22   23
END

HMDB0041831
     RDKit          3D
Azosemide
 34 36  0  0  0  0  0  0  0  0999 V2000
    3.3554    2.4213   -2.3952 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8023    1.1921   -1.2452 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.7186    1.7386   -0.1908 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5098    0.1038   -1.9998 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3628    0.4984   -0.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0767   -0.8376   -0.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368   -1.4435   -0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132   -2.8687   -0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5734   -3.6813   -0.9657 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1562   -4.9148   -0.9881 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0144   -4.9328   -0.3200 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2468   -3.7026    0.1009 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0793   -0.6195    0.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1029   -1.1109    1.1918 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0394   -0.2487    1.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6370    0.7390    0.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4881    1.7802    1.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8865    2.5209    0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4178    2.1861   -1.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4264    0.8352   -0.7743 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3423    0.7336    0.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4759    1.2761    0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8421    2.9898    0.3093 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8138    3.3019   -2.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3119    2.4964   -2.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7627   -1.4967   -1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5416   -5.8101   -0.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3293   -2.1046    1.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8275   -0.8531    2.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5597    0.3533    2.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8136    1.9714    2.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5750    3.3872    0.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6493    2.6933   -2.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3065    1.4066    1.2527 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  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
  7 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 13 21  1  0
 21 22  2  0
 22 23  1  0
 22  5  1  0
 12  8  2  0
 20 16  1  0
  1 24  1  0
  1 25  1  0
  6 26  1  0
 11 27  1  0
 14 28  1  0
 15 29  1  0
 15 30  1  0
 17 31  1  0
 18 32  1  0
 19 33  1  0
 21 34  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Chloro-5-(1H-tetrazol-5-yl)-N(4)-2-thenylsulfanilamide	ChEBI
5-(4'-Chloro-5'-sulfamoyl-2'-thenylaminophenyl)tetrazole	ChEBI
Azosemida	ChEBI
Azosemidum	ChEBI
Diart	ChEBI
2-Chloro-5-(1H-tetrazol-5-yl)-N(4)-2-thenylsulphanilamide	Generator
5-(4'-Chloro-5'-sulphamoyl-2'-thenylaminophenyl)tetrazole	Generator
2-Chloro-5-(1H-tetrazol-5-yl)-4-[(thiophen-2-ylmethyl)amino]benzenesulfonamide	HMDB
2-Chloro-5-(1H-tetrazol-5-yl)-N4-2-thenylsulfanilamide	HMDB
Azosemid	HMDB
5-(4-Chloro-5-sulfamyl-2-thienylaminophenyl)tetrazole	HMDB

Chemical Formula

C₁₂H₁₁ClN₆O₂S₂

Average Molecular Weight

370.838

Monoisotopic Molecular Weight

370.007342713

IUPAC Name

2-chloro-5-(2H-1,2,3,4-tetrazol-5-yl)-4-[(thiophen-2-ylmethyl)amino]benzene-1-sulfonamide

Traditional Name

azosemide

CAS Registry Number

27589-33-9

SMILES

NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CS2)C(=C1)C1=NNN=N1

InChI Identifier

InChI=1S/C12H11ClN6O2S2/c13-9-5-10(15-6-7-2-1-3-22-7)8(12-16-18-19-17-12)4-11(9)23(14,20)21/h1-5,15H,6H2,(H2,14,20,21)(H,16,17,18,19)

InChI Key

HMEDEBAJARCKCT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenyltetrazoles and derivatives. Phenyltetrazoles and derivatives are compounds containing a phenyltetrazole skeleton, which consists of a tetrazole bound to a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Tetrazoles

Direct Parent

Phenyltetrazoles and derivatives

Alternative Parents

Substituents

Aminobenzenesulfonamide
Phenyltetrazole
Benzenesulfonamide
Benzenesulfonyl group
Aniline or substituted anilines
Phenylalkylamine
Chlorobenzene
Halobenzene
Secondary aliphatic/aromatic amine
Aralkylamine
Aryl chloride
Benzenoid
Organosulfonic acid amide
Aryl halide
Monocyclic benzene moiety
Aminosulfonyl compound
Thiophene
Sulfonyl
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Heteroaromatic compound
Secondary amine
Azacycle
Organopnictogen compound
Organochloride
Organohalogen compound
Organic nitrogen compound
Amine
Organic oxygen compound
Organonitrogen compound
Organosulfur compound
Organic oxide
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

sulfonamide (CHEBI:31248 )
thiophenes (CHEBI:31248 )
tetrazoles (CHEBI:31248 )
monochlorobenzenes (CHEBI:31248 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0041831)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	219.5 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.093 g/L	ALOGPS
logP	2.36	ALOGPS
logP	2.38	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	7.38	ChemAxon
pKa (Strongest Basic)	-0.77	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	126.65 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	102.08 m³·mol⁻¹	ChemAxon
Polarizability	34.56 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]+	169.669	30932474
DeepCCS	[M-H]-	167.311	30932474
DeepCCS	[M-2H]-	201.547	30932474
DeepCCS	[M+Na]+	176.769	30932474
AllCCS	[M+H]+	178.9	32859911
AllCCS	[M+H-H2O]+	176.0	32859911
AllCCS	[M+NH4]+	181.6	32859911
AllCCS	[M+Na]+	182.4	32859911
AllCCS	[M-H]-	171.5	32859911
AllCCS	[M+Na-2H]-	171.0	32859911
AllCCS	[M+HCOO]-	170.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Azosemide	NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CS2)C(=C1)C1=NNN=N1	4829.4	Standard polar	33892256
Azosemide	NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CS2)C(=C1)C1=NNN=N1	3297.2	Standard non polar	33892256
Azosemide	NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CS2)C(=C1)C1=NNN=N1	3751.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Azosemide,1TMS,isomer #1	C[Si](C)(C)NS(=O)(=O)C1=CC(C2=N[NH]N=N2)=C(NCC2=CC=CS2)C=C1Cl	3478.3	Semi standard non polar	33892256
Azosemide,1TMS,isomer #1	C[Si](C)(C)NS(=O)(=O)C1=CC(C2=N[NH]N=N2)=C(NCC2=CC=CS2)C=C1Cl	3283.0	Standard non polar	33892256
Azosemide,1TMS,isomer #2	C[Si](C)(C)N(CC1=CC=CS1)C1=CC(Cl)=C(S(N)(=O)=O)C=C1C1=N[NH]N=N1	3361.4	Semi standard non polar	33892256
Azosemide,1TMS,isomer #2	C[Si](C)(C)N(CC1=CC=CS1)C1=CC(Cl)=C(S(N)(=O)=O)C=C1C1=N[NH]N=N1	3284.9	Standard non polar	33892256
Azosemide,1TMS,isomer #3	C[Si](C)(C)N1N=NC(C2=CC(S(N)(=O)=O)=C(Cl)C=C2NCC2=CC=CS2)=N1	3663.2	Semi standard non polar	33892256
Azosemide,1TMS,isomer #3	C[Si](C)(C)N1N=NC(C2=CC(S(N)(=O)=O)=C(Cl)C=C2NCC2=CC=CS2)=N1	3333.7	Standard non polar	33892256
Azosemide,2TMS,isomer #1	C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=CC(C2=N[NH]N=N2)=C(NCC2=CC=CS2)C=C1Cl	3326.1	Semi standard non polar	33892256
Azosemide,2TMS,isomer #1	C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=CC(C2=N[NH]N=N2)=C(NCC2=CC=CS2)C=C1Cl	3413.6	Standard non polar	33892256
Azosemide,2TMS,isomer #2	C[Si](C)(C)NS(=O)(=O)C1=CC(C2=NN([Si](C)(C)C)N=N2)=C(NCC2=CC=CS2)C=C1Cl	3595.3	Semi standard non polar	33892256
Azosemide,2TMS,isomer #2	C[Si](C)(C)NS(=O)(=O)C1=CC(C2=NN([Si](C)(C)C)N=N2)=C(NCC2=CC=CS2)C=C1Cl	3375.9	Standard non polar	33892256
Azosemide,2TMS,isomer #3	C[Si](C)(C)NS(=O)(=O)C1=CC(C2=N[NH]N=N2)=C(N(CC2=CC=CS2)[Si](C)(C)C)C=C1Cl	3277.4	Semi standard non polar	33892256
Azosemide,2TMS,isomer #3	C[Si](C)(C)NS(=O)(=O)C1=CC(C2=N[NH]N=N2)=C(N(CC2=CC=CS2)[Si](C)(C)C)C=C1Cl	3341.9	Standard non polar	33892256
Azosemide,2TMS,isomer #4	C[Si](C)(C)N(CC1=CC=CS1)C1=CC(Cl)=C(S(N)(=O)=O)C=C1C1=NN([Si](C)(C)C)N=N1	3493.8	Semi standard non polar	33892256
Azosemide,2TMS,isomer #4	C[Si](C)(C)N(CC1=CC=CS1)C1=CC(Cl)=C(S(N)(=O)=O)C=C1C1=NN([Si](C)(C)C)N=N1	3361.4	Standard non polar	33892256
Azosemide,3TMS,isomer #1	C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=CC(C2=NN([Si](C)(C)C)N=N2)=C(NCC2=CC=CS2)C=C1Cl	3483.1	Semi standard non polar	33892256
Azosemide,3TMS,isomer #1	C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=CC(C2=NN([Si](C)(C)C)N=N2)=C(NCC2=CC=CS2)C=C1Cl	3553.7	Standard non polar	33892256
Azosemide,3TMS,isomer #2	C[Si](C)(C)N(CC1=CC=CS1)C1=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1C1=N[NH]N=N1	3235.9	Semi standard non polar	33892256
Azosemide,3TMS,isomer #2	C[Si](C)(C)N(CC1=CC=CS1)C1=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1C1=N[NH]N=N1	3498.2	Standard non polar	33892256
Azosemide,3TMS,isomer #3	C[Si](C)(C)NS(=O)(=O)C1=CC(C2=NN([Si](C)(C)C)N=N2)=C(N(CC2=CC=CS2)[Si](C)(C)C)C=C1Cl	3412.0	Semi standard non polar	33892256
Azosemide,3TMS,isomer #3	C[Si](C)(C)NS(=O)(=O)C1=CC(C2=NN([Si](C)(C)C)N=N2)=C(N(CC2=CC=CS2)[Si](C)(C)C)C=C1Cl	3453.7	Standard non polar	33892256
Azosemide,4TMS,isomer #1	C[Si](C)(C)N(CC1=CC=CS1)C1=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1C1=NN([Si](C)(C)C)N=N1	3387.7	Semi standard non polar	33892256
Azosemide,4TMS,isomer #1	C[Si](C)(C)N(CC1=CC=CS1)C1=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1C1=NN([Si](C)(C)C)N=N1	3631.7	Standard non polar	33892256
Azosemide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC(C2=N[NH]N=N2)=C(NCC2=CC=CS2)C=C1Cl	3663.8	Semi standard non polar	33892256
Azosemide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC(C2=N[NH]N=N2)=C(NCC2=CC=CS2)C=C1Cl	3514.6	Standard non polar	33892256
Azosemide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CC1=CC=CS1)C1=CC(Cl)=C(S(N)(=O)=O)C=C1C1=N[NH]N=N1	3590.4	Semi standard non polar	33892256
Azosemide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CC1=CC=CS1)C1=CC(Cl)=C(S(N)(=O)=O)C=C1C1=N[NH]N=N1	3475.9	Standard non polar	33892256
Azosemide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1N=NC(C2=CC(S(N)(=O)=O)=C(Cl)C=C2NCC2=CC=CS2)=N1	3812.6	Semi standard non polar	33892256
Azosemide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1N=NC(C2=CC(S(N)(=O)=O)=C(Cl)C=C2NCC2=CC=CS2)=N1	3550.7	Standard non polar	33892256
Azosemide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC(C2=N[NH]N=N2)=C(NCC2=CC=CS2)C=C1Cl	3799.6	Semi standard non polar	33892256
Azosemide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC(C2=N[NH]N=N2)=C(NCC2=CC=CS2)C=C1Cl	3895.7	Standard non polar	33892256
Azosemide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC(C2=NN([Si](C)(C)C(C)(C)C)N=N2)=C(NCC2=CC=CS2)C=C1Cl	3915.3	Semi standard non polar	33892256
Azosemide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC(C2=NN([Si](C)(C)C(C)(C)C)N=N2)=C(NCC2=CC=CS2)C=C1Cl	3892.4	Standard non polar	33892256
Azosemide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC(C2=N[NH]N=N2)=C(N(CC2=CC=CS2)[Si](C)(C)C(C)(C)C)C=C1Cl	3660.0	Semi standard non polar	33892256
Azosemide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC(C2=N[NH]N=N2)=C(N(CC2=CC=CS2)[Si](C)(C)C(C)(C)C)C=C1Cl	3821.6	Standard non polar	33892256
Azosemide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CC1=CC=CS1)C1=CC(Cl)=C(S(N)(=O)=O)C=C1C1=NN([Si](C)(C)C(C)(C)C)N=N1	3833.0	Semi standard non polar	33892256
Azosemide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CC1=CC=CS1)C1=CC(Cl)=C(S(N)(=O)=O)C=C1C1=NN([Si](C)(C)C(C)(C)C)N=N1	3824.6	Standard non polar	33892256
Azosemide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC(C2=NN([Si](C)(C)C(C)(C)C)N=N2)=C(NCC2=CC=CS2)C=C1Cl	4030.2	Semi standard non polar	33892256
Azosemide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC(C2=NN([Si](C)(C)C(C)(C)C)N=N2)=C(NCC2=CC=CS2)C=C1Cl	4299.3	Standard non polar	33892256
Azosemide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CC1=CC=CS1)C1=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1C1=N[NH]N=N1	3830.0	Semi standard non polar	33892256
Azosemide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CC1=CC=CS1)C1=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1C1=N[NH]N=N1	4208.5	Standard non polar	33892256
Azosemide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC(C2=NN([Si](C)(C)C(C)(C)C)N=N2)=C(N(CC2=CC=CS2)[Si](C)(C)C(C)(C)C)C=C1Cl	3927.6	Semi standard non polar	33892256
Azosemide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC(C2=NN([Si](C)(C)C(C)(C)C)N=N2)=C(N(CC2=CC=CS2)[Si](C)(C)C(C)(C)C)C=C1Cl	4204.1	Standard non polar	33892256
Azosemide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CC1=CC=CS1)C1=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1C1=NN([Si](C)(C)C(C)(C)C)N=N1	4081.1	Semi standard non polar	33892256
Azosemide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CC1=CC=CS1)C1=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1C1=NN([Si](C)(C)C(C)(C)C)N=N1	4578.9	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Azosemide GC-MS (Non-derivatized) - 70eV, Positive	splash10-002f-3179000000-ab9cce02c68a2faedfa5	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Azosemide 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 - Azosemide 10V, Positive-QTOF	splash10-00di-0019000000-4235353754d07f2eabb3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azosemide 20V, Positive-QTOF	splash10-00g0-0059000000-3942e6570eaabb2100d5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azosemide 40V, Positive-QTOF	splash10-054k-0191000000-9f7de4073d6c720917a2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azosemide 10V, Negative-QTOF	splash10-014i-2009000000-49efb527af3e3895d8c6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azosemide 20V, Negative-QTOF	splash10-00or-9015000000-2e972e4ca5c8921631f3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azosemide 40V, Negative-QTOF	splash10-004i-9000000000-f2169c50df45a7b901e3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azosemide 10V, Negative-QTOF	splash10-014i-0009000000-78304d7d04dcd1a36029	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azosemide 20V, Negative-QTOF	splash10-00pr-6019000000-8c32e4c4e0ad74156f00	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azosemide 40V, Negative-QTOF	splash10-004i-9011000000-5a32e360207da8b1e194	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azosemide 10V, Positive-QTOF	splash10-00di-0009000000-d48728f26a4fcf28a99d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azosemide 20V, Positive-QTOF	splash10-00di-0009000000-3c3da5c3b9c593642134	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azosemide 40V, Positive-QTOF	splash10-00ls-6089000000-b92cde7661137efad26e	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB08961

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2186

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Azosemide

METLIN ID

Not Available

PubChem Compound

2273

PDB ID

Not Available

ChEBI ID

31248

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

Suh OK, Kim SH, Lee MG: Pharmacokinetics and pharmacodynamics of azosemide. Biopharm Drug Dispos. 2003 Oct;24(7):275-97. [PubMed:14520682 ]
Lee SH, Lee MG: Stability, tissue metabolism, tissue distribution and blood partition of azosemide. Biopharm Drug Dispos. 1995 Oct;16(7):547-61. [PubMed:8785379 ]

Showing metabocard for Azosemide (HMDB0041831)

MOL for HMDB0041831 (Azosemide)

3D MOL for HMDB0041831 (Azosemide)

3D SDF for HMDB0041831 (Azosemide)

3D-SDF for HMDB0041831 (Azosemide)

PDB for HMDB0041831 (Azosemide)

3D PDB for HMDB0041831 (Azosemide)

SMILES for HMDB0041831 (Azosemide)

INCHI for HMDB0041831 (Azosemide)

Structure for HMDB0041831 (Azosemide)

3D Structure for HMDB0041831 (Azosemide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra