Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:29:08 UTC

Update Date

2021-09-26 22:57:12 UTC

HMDB ID

HMDB0247482

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Albendazole-2-aminosulfone

Description

Albendazole-2-aminosulfone, also known as ABZ2NH2, belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds). Based on a literature review a significant number of articles have been published on Albendazole-2-aminosulfone. This compound has been identified in human blood as reported by (PMID: 31557052 ). Albendazole-2-aminosulfone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Albendazole-2-aminosulfone is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0247482
     RDKit          3D
Albendazole-2-aminosulfone
 29 30  0  0  0  0  0  0  0  0999 V2000
   -4.1514    0.9736    0.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0516   -0.0467    0.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7534   -0.4259   -1.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4457   -1.6414   -1.1021 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.8896   -2.9129   -0.4457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1675   -1.9470   -2.5462 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0138   -1.0197   -0.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2691   -1.1766    0.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4146   -0.6942    1.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3299   -0.0324    0.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5209    0.5542    0.9873 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0030    1.0650   -0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2397    1.7557   -0.3125 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1191    0.8065   -1.1514 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0874    0.1346   -0.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9415   -0.3561   -1.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1994    1.4982    1.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1378    0.4427    0.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0095    1.7272   -0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1325    0.3117    0.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3605   -0.9793    0.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4722    0.4408   -1.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6797   -0.8558   -1.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4806   -1.7086    1.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5898   -0.8319    2.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3010    2.6329   -0.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1094    1.4209    0.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2116    1.0753   -2.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7806   -0.2106   -2.2122 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  2  0
  4  6  2  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16  7  1  0
 15 10  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  8 24  1  0
  9 25  1  0
 13 26  1  0
 13 27  1  0
 14 28  1  0
 16 29  1  0
M  END


  Mrv1652309112102292D          

 16 17  0  0  0  0            999 V2000
    4.9279    0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1970    1.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3720   -0.0165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  9 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247482

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCS(=O)(=O)C1=CC2=C(C=C1)N=C(N)N2

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N3O2S/c1-2-5-16(14,15)7-3-4-8-9(6-7)13-10(11)12-8/h3-4,6H,2,5H2,1H3,(H3,11,12,13)

> <INCHI_KEY>
WTPBIYSMFKUQKY-UHFFFAOYSA-N

> <FORMULA>
C10H13N3O2S

> <MOLECULAR_WEIGHT>
239.29

> <EXACT_MASS>
239.072847845

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
24.437622560857026

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(propane-1-sulfonyl)-1H-1,3-benzodiazol-2-amine

> <ALOGPS_LOGP>
0.82

> <JCHEM_LOGP>
0.9866561596666661

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.394817695634593

> <JCHEM_PKA_STRONGEST_BASIC>
7.48492569190604

> <JCHEM_POLAR_SURFACE_AREA>
88.84

> <JCHEM_REFRACTIVITY>
62.33540000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(propane-1-sulfonyl)-3H-1,3-benzodiazol-2-amine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247482
     RDKit          3D
Albendazole-2-aminosulfone
 29 30  0  0  0  0  0  0  0  0999 V2000
   -4.1514    0.9736    0.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0516   -0.0467    0.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7534   -0.4259   -1.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4457   -1.6414   -1.1021 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.8896   -2.9129   -0.4457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1675   -1.9470   -2.5462 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0138   -1.0197   -0.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2691   -1.1766    0.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4146   -0.6942    1.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3299   -0.0324    0.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5209    0.5542    0.9873 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0030    1.0650   -0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2397    1.7557   -0.3125 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1191    0.8065   -1.1514 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0874    0.1346   -0.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9415   -0.3561   -1.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1994    1.4982    1.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1378    0.4427    0.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0095    1.7272   -0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1325    0.3117    0.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3605   -0.9793    0.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4722    0.4408   -1.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6797   -0.8558   -1.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4806   -1.7086    1.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5898   -0.8319    2.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3010    2.6329   -0.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1094    1.4209    0.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2116    1.0753   -2.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7806   -0.2106   -2.2122 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  2  0
  4  6  2  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16  7  1  0
 15 10  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  8 24  1  0
  9 25  1  0
 13 26  1  0
 13 27  1  0
 14 28  1  0
 16 29  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       9.199   0.533   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.865   1.303   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.531   0.533   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0       5.198   1.303   0.000  0.00  0.00           S+0
HETATM    5  O   UNK     0       5.968   2.637   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       4.428  -0.031   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -0.268   4.089   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      -0.268   1.597   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0      -2.713   2.843   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6    7                                             
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    4    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13   10   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14    9                                                       
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0247482
HETATM    1  C1  UNL     1      -4.151   0.974   0.413  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.052  -0.047   0.400  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.753  -0.426  -1.052  1.00  0.00           C  
HETATM    4  S1  UNL     1      -1.446  -1.641  -1.102  1.00  0.00           S  
HETATM    5  O1  UNL     1      -1.890  -2.913  -0.446  1.00  0.00           O  
HETATM    6  O2  UNL     1      -1.167  -1.947  -2.546  1.00  0.00           O  
HETATM    7  C4  UNL     1       0.014  -1.020  -0.380  1.00  0.00           C  
HETATM    8  C5  UNL     1       0.269  -1.177   0.963  1.00  0.00           C  
HETATM    9  C6  UNL     1       1.415  -0.694   1.555  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.330  -0.032   0.762  1.00  0.00           C  
HETATM   11  N1  UNL     1       3.521   0.554   0.987  1.00  0.00           N  
HETATM   12  C8  UNL     1       4.003   1.065  -0.173  1.00  0.00           C  
HETATM   13  N2  UNL     1       5.240   1.756  -0.312  1.00  0.00           N  
HETATM   14  N3  UNL     1       3.119   0.806  -1.151  1.00  0.00           N  
HETATM   15  C9  UNL     1       2.087   0.135  -0.596  1.00  0.00           C  
HETATM   16  C10 UNL     1       0.941  -0.356  -1.152  1.00  0.00           C  
HETATM   17  H1  UNL     1      -4.199   1.498   1.403  1.00  0.00           H  
HETATM   18  H2  UNL     1      -5.138   0.443   0.283  1.00  0.00           H  
HETATM   19  H3  UNL     1      -4.010   1.727  -0.393  1.00  0.00           H  
HETATM   20  H4  UNL     1      -2.133   0.312   0.900  1.00  0.00           H  
HETATM   21  H5  UNL     1      -3.360  -0.979   0.915  1.00  0.00           H  
HETATM   22  H6  UNL     1      -2.472   0.441  -1.661  1.00  0.00           H  
HETATM   23  H7  UNL     1      -3.680  -0.856  -1.476  1.00  0.00           H  
HETATM   24  H8  UNL     1      -0.481  -1.709   1.567  1.00  0.00           H  
HETATM   25  H9  UNL     1       1.590  -0.832   2.615  1.00  0.00           H  
HETATM   26  H10 UNL     1       5.301   2.633  -0.887  1.00  0.00           H  
HETATM   27  H11 UNL     1       6.109   1.421   0.142  1.00  0.00           H  
HETATM   28  H12 UNL     1       3.212   1.075  -2.157  1.00  0.00           H  
HETATM   29  H13 UNL     1       0.781  -0.211  -2.212  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3   20   21
CONECT    3    4   22   23
CONECT    4    5    5    6    6
CONECT    4    7
CONECT    7    8    8   16
CONECT    8    9   24
CONECT    9   10   10   25
CONECT   10   11   15
CONECT   11   12   12
CONECT   12   13   14
CONECT   13   26   27
CONECT   14   15   28
CONECT   15   16   16
CONECT   16   29
END

HMDB0247482
     RDKit          3D
Albendazole-2-aminosulfone
 29 30  0  0  0  0  0  0  0  0999 V2000
   -4.1514    0.9736    0.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0516   -0.0467    0.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7534   -0.4259   -1.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4457   -1.6414   -1.1021 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.8896   -2.9129   -0.4457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1675   -1.9470   -2.5462 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0138   -1.0197   -0.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2691   -1.1766    0.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4146   -0.6942    1.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3299   -0.0324    0.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5209    0.5542    0.9873 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0030    1.0650   -0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2397    1.7557   -0.3125 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1191    0.8065   -1.1514 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0874    0.1346   -0.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9415   -0.3561   -1.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1994    1.4982    1.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1378    0.4427    0.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0095    1.7272   -0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1325    0.3117    0.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3605   -0.9793    0.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4722    0.4408   -1.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6797   -0.8558   -1.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4806   -1.7086    1.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5898   -0.8319    2.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3010    2.6329   -0.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1094    1.4209    0.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2116    1.0753   -2.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7806   -0.2106   -2.2122 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  2  0
  4  6  2  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16  7  1  0
 15 10  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  8 24  1  0
  9 25  1  0
 13 26  1  0
 13 27  1  0
 14 28  1  0
 16 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Albendazole-2-aminosulphone	Generator
ABZ2nh2	HMDB
Albendazole-2-aminosulfone hydrobromide	HMDB

Chemical Formula

C₁₀H₁₃N₃O₂S

Average Molecular Weight

239.29

Monoisotopic Molecular Weight

239.072847845

IUPAC Name

6-(propane-1-sulfonyl)-1H-1,3-benzodiazol-2-amine

Traditional Name

5-(propane-1-sulfonyl)-3H-1,3-benzodiazol-2-amine

CAS Registry Number

Not Available

SMILES

CCCS(=O)(=O)C1=CC2=C(C=C1)N=C(N)N2

InChI Identifier

InChI=1S/C10H13N3O2S/c1-2-5-16(14,15)7-3-4-8-9(6-7)13-10(11)12-8/h3-4,6H,2,5H2,1H3,(H3,11,12,13)

InChI Key

WTPBIYSMFKUQKY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzimidazoles

Sub Class

Not Available

Direct Parent

Benzimidazoles

Alternative Parents

Substituents

Benzimidazole
Aminoimidazole
Benzenoid
Azole
Imidazole
Sulfone
Sulfonyl
Heteroaromatic compound
Azacycle
Amine
Primary amine
Organosulfur compound
Organonitrogen compound
Organic nitrogen compound
Organopnictogen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

organic sulfide (CHEBI:80621 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.82	ALOGPS
logP	0.99	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	10.39	ChemAxon
pKa (Strongest Basic)	7.48	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	88.84 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	62.34 m³·mol⁻¹	ChemAxon
Polarizability	24.44 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]+	160.606	30932474
DeepCCS	[M-H]-	158.248	30932474
DeepCCS	[M-2H]-	191.133	30932474
DeepCCS	[M+Na]+	166.699	30932474
AllCCS	[M+H]+	153.7	32859911
AllCCS	[M+H-H2O]+	150.0	32859911
AllCCS	[M+NH4]+	157.2	32859911
AllCCS	[M+Na]+	158.2	32859911
AllCCS	[M-H]-	151.8	32859911
AllCCS	[M+Na-2H]-	152.1	32859911
AllCCS	[M+HCOO]-	152.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	9.9211 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.9 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	634.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	251.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	76.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	162.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	47.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	296.4 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	290.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	758.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	632.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	56.3 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	759.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	156.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	186.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	536.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	425.1 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	218.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Albendazole-2-aminosulfone	CCCS(=O)(=O)C1=CC2=C(C=C1)N=C(N)N2	4081.3	Standard polar	33892256
Albendazole-2-aminosulfone	CCCS(=O)(=O)C1=CC2=C(C=C1)N=C(N)N2	2453.8	Standard non polar	33892256
Albendazole-2-aminosulfone	CCCS(=O)(=O)C1=CC2=C(C=C1)N=C(N)N2	2737.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Albendazole-2-aminosulfone,1TMS,isomer #1	CCCS(=O)(=O)C1=CC=C2N=C(N[Si](C)(C)C)[NH]C2=C1	2529.2	Semi standard non polar	33892256
Albendazole-2-aminosulfone,1TMS,isomer #1	CCCS(=O)(=O)C1=CC=C2N=C(N[Si](C)(C)C)[NH]C2=C1	2203.7	Standard non polar	33892256
Albendazole-2-aminosulfone,1TMS,isomer #1	CCCS(=O)(=O)C1=CC=C2N=C(N[Si](C)(C)C)[NH]C2=C1	3395.3	Standard polar	33892256
Albendazole-2-aminosulfone,1TMS,isomer #2	CCCS(=O)(=O)C1=CC=C2N=C(N)N([Si](C)(C)C)C2=C1	2445.2	Semi standard non polar	33892256
Albendazole-2-aminosulfone,1TMS,isomer #2	CCCS(=O)(=O)C1=CC=C2N=C(N)N([Si](C)(C)C)C2=C1	2248.1	Standard non polar	33892256
Albendazole-2-aminosulfone,1TMS,isomer #2	CCCS(=O)(=O)C1=CC=C2N=C(N)N([Si](C)(C)C)C2=C1	3537.7	Standard polar	33892256
Albendazole-2-aminosulfone,2TMS,isomer #1	CCCS(=O)(=O)C1=CC=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C2=C1	2435.2	Semi standard non polar	33892256
Albendazole-2-aminosulfone,2TMS,isomer #1	CCCS(=O)(=O)C1=CC=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C2=C1	2402.2	Standard non polar	33892256
Albendazole-2-aminosulfone,2TMS,isomer #1	CCCS(=O)(=O)C1=CC=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]C2=C1	3087.8	Standard polar	33892256
Albendazole-2-aminosulfone,2TMS,isomer #2	CCCS(=O)(=O)C1=CC=C2N=C(N[Si](C)(C)C)N([Si](C)(C)C)C2=C1	2435.2	Semi standard non polar	33892256
Albendazole-2-aminosulfone,2TMS,isomer #2	CCCS(=O)(=O)C1=CC=C2N=C(N[Si](C)(C)C)N([Si](C)(C)C)C2=C1	2361.8	Standard non polar	33892256
Albendazole-2-aminosulfone,2TMS,isomer #2	CCCS(=O)(=O)C1=CC=C2N=C(N[Si](C)(C)C)N([Si](C)(C)C)C2=C1	3055.5	Standard polar	33892256
Albendazole-2-aminosulfone,3TMS,isomer #1	CCCS(=O)(=O)C1=CC=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=C1	2477.1	Semi standard non polar	33892256
Albendazole-2-aminosulfone,3TMS,isomer #1	CCCS(=O)(=O)C1=CC=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=C1	2574.0	Standard non polar	33892256
Albendazole-2-aminosulfone,3TMS,isomer #1	CCCS(=O)(=O)C1=CC=C2N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C2=C1	2788.3	Standard polar	33892256
Albendazole-2-aminosulfone,1TBDMS,isomer #1	CCCS(=O)(=O)C1=CC=C2N=C(N[Si](C)(C)C(C)(C)C)[NH]C2=C1	2742.1	Semi standard non polar	33892256
Albendazole-2-aminosulfone,1TBDMS,isomer #1	CCCS(=O)(=O)C1=CC=C2N=C(N[Si](C)(C)C(C)(C)C)[NH]C2=C1	2457.9	Standard non polar	33892256
Albendazole-2-aminosulfone,1TBDMS,isomer #1	CCCS(=O)(=O)C1=CC=C2N=C(N[Si](C)(C)C(C)(C)C)[NH]C2=C1	3403.6	Standard polar	33892256
Albendazole-2-aminosulfone,1TBDMS,isomer #2	CCCS(=O)(=O)C1=CC=C2N=C(N)N([Si](C)(C)C(C)(C)C)C2=C1	2662.8	Semi standard non polar	33892256
Albendazole-2-aminosulfone,1TBDMS,isomer #2	CCCS(=O)(=O)C1=CC=C2N=C(N)N([Si](C)(C)C(C)(C)C)C2=C1	2479.2	Standard non polar	33892256
Albendazole-2-aminosulfone,1TBDMS,isomer #2	CCCS(=O)(=O)C1=CC=C2N=C(N)N([Si](C)(C)C(C)(C)C)C2=C1	3520.7	Standard polar	33892256
Albendazole-2-aminosulfone,2TBDMS,isomer #1	CCCS(=O)(=O)C1=CC=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C2=C1	2887.3	Semi standard non polar	33892256
Albendazole-2-aminosulfone,2TBDMS,isomer #1	CCCS(=O)(=O)C1=CC=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C2=C1	2884.9	Standard non polar	33892256
Albendazole-2-aminosulfone,2TBDMS,isomer #1	CCCS(=O)(=O)C1=CC=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[NH]C2=C1	3111.9	Standard polar	33892256
Albendazole-2-aminosulfone,2TBDMS,isomer #2	CCCS(=O)(=O)C1=CC=C2N=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=C1	2888.9	Semi standard non polar	33892256
Albendazole-2-aminosulfone,2TBDMS,isomer #2	CCCS(=O)(=O)C1=CC=C2N=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=C1	2885.4	Standard non polar	33892256
Albendazole-2-aminosulfone,2TBDMS,isomer #2	CCCS(=O)(=O)C1=CC=C2N=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=C1	3102.8	Standard polar	33892256
Albendazole-2-aminosulfone,3TBDMS,isomer #1	CCCS(=O)(=O)C1=CC=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=C1	3100.3	Semi standard non polar	33892256
Albendazole-2-aminosulfone,3TBDMS,isomer #1	CCCS(=O)(=O)C1=CC=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=C1	3298.1	Standard non polar	33892256
Albendazole-2-aminosulfone,3TBDMS,isomer #1	CCCS(=O)(=O)C1=CC=C2N=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C2=C1	2999.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Albendazole-2-aminosulfone GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-4920000000-2f4c593c5f7724c43eaa	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Albendazole-2-aminosulfone 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 - Albendazole-2-aminosulfone 10V, Positive-QTOF	splash10-0006-0090000000-f760fb7b573d58ca8845	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Albendazole-2-aminosulfone 20V, Positive-QTOF	splash10-0006-0090000000-0f691a2168e37a392c21	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Albendazole-2-aminosulfone 40V, Positive-QTOF	splash10-053u-3900000000-a482ead5ef360f39b5a9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Albendazole-2-aminosulfone 10V, Negative-QTOF	splash10-000i-0090000000-594f477cd06329e19c38	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Albendazole-2-aminosulfone 20V, Negative-QTOF	splash10-000i-0590000000-1571c05460bc1e4ba196	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Albendazole-2-aminosulfone 40V, Negative-QTOF	splash10-014i-3900000000-d503281e83634d39f437	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

79502

KEGG Compound ID

C16627

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

88125

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Albendazole-2-aminosulfone (HMDB0247482)

MOL for HMDB0247482 (Albendazole-2-aminosulfone)

3D MOL for HMDB0247482 (Albendazole-2-aminosulfone)

3D SDF for HMDB0247482 (Albendazole-2-aminosulfone)

3D-SDF for HMDB0247482 (Albendazole-2-aminosulfone)

PDB for HMDB0247482 (Albendazole-2-aminosulfone)

3D PDB for HMDB0247482 (Albendazole-2-aminosulfone)

SMILES for HMDB0247482 (Albendazole-2-aminosulfone)

INCHI for HMDB0247482 (Albendazole-2-aminosulfone)

Structure for HMDB0247482 (Albendazole-2-aminosulfone)

3D Structure for HMDB0247482 (Albendazole-2-aminosulfone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra