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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:36:47 UTC

Update Date

2021-09-26 22:52:12 UTC

HMDB ID

HMDB0244457

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2,2'-Dithiobisbenzothiazole

Description

dibenzothiazol-2-yl disulfide, also known as 2-mercaptobenzothiazole disulfide or 2,2'-benzothiazyl disulphide, belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom). Based on a literature review very few articles have been published on dibenzothiazol-2-yl disulfide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,2'-dithiobisbenzothiazole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,2'-Dithiobisbenzothiazole 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

HMDB0244457
     RDKit          3D
2,2'-Dithiobisbenzothiazole
 28 31  0  0  0  0  0  0  0  0999 V2000
   -6.0273   -0.6952    0.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5393   -1.8321   -0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2461   -1.7699   -0.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4795   -0.6018   -0.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8991   -0.0968   -0.9155 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9671    1.5043   -0.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7051    2.7939   -0.3255 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4183    2.5593    1.4651 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7705    1.4513    1.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9574    1.8220    0.6687 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8785    0.9309    0.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1871    1.1820   -0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0402    0.1469   -0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7448   -1.1827   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4630   -1.4331    0.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5608   -0.3827    0.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9312   -0.2437    1.1985 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1918    1.5591    0.1844 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9731    0.5248    0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2908    0.4287    0.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0664   -0.7571    0.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1237   -2.7171   -0.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7564   -2.5948   -1.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5252    2.1874   -0.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0533    0.3463   -0.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4257   -1.9958   -0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0831   -2.4175    0.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7732    1.2833    1.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
  6 18  2  0
 18 19  1  0
 19 20  2  0
 20  1  1  0
 19  4  1  0
 17  9  1  0
 16 11  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  0
 12 24  1  0
 13 25  1  0
 14 26  1  0
 15 27  1  0
 20 28  1  0
M  END

  Mrv1572004191602432D          

 20 23  0  0  0  0            999 V2000
   -4.1072    2.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1072    1.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3927    3.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3927    1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6782    2.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6782    1.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8936    2.9049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8936    1.5700    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  2  0  0  0  0
 11  7  2  0  0  0  0
 11  9  1  0  0  0  0
 12  8  2  0  0  0  0
 12 10  1  0  0  0  0
 15  9  1  0  0  0  0
 15 13  2  0  0  0  0
 16 10  1  0  0  0  0
 16 14  2  0  0  0  0
 17 11  1  0  0  0  0
 17 13  1  0  0  0  0
 18 12  1  0  0  0  0
 18 14  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 20 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244457

> <DATABASE_NAME>
hmdb

> <SMILES>
S(SC1=NC2=CC=CC=C2S1)C1=NC2=CC=CC=C2S1

> <INCHI_IDENTIFIER>
InChI=1S/C14H8N2S4/c1-3-7-11-9(5-1)15-13(17-11)19-20-14-16-10-6-2-4-8-12(10)18-14/h1-8H

> <INCHI_KEY>
AFZSMODLJJCVPP-UHFFFAOYSA-N

> <FORMULA>
C14H8N2S4

> <MOLECULAR_WEIGHT>
332.47

> <EXACT_MASS>
331.957032962

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
32.95885272943418

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole

> <ALOGPS_LOGP>
4.72

> <JCHEM_LOGP>
6.2226968593333325

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.7715640773426803

> <JCHEM_POLAR_SURFACE_AREA>
25.78

> <JCHEM_REFRACTIVITY>
83.54819999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
altax

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0244457
     RDKit          3D
2,2'-Dithiobisbenzothiazole
 28 31  0  0  0  0  0  0  0  0999 V2000
   -6.0273   -0.6952    0.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5393   -1.8321   -0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2461   -1.7699   -0.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4795   -0.6018   -0.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8991   -0.0968   -0.9155 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9671    1.5043   -0.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7051    2.7939   -0.3255 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4183    2.5593    1.4651 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7705    1.4513    1.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9574    1.8220    0.6687 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8785    0.9309    0.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1871    1.1820   -0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0402    0.1469   -0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7448   -1.1827   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4630   -1.4331    0.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5608   -0.3827    0.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9312   -0.2437    1.1985 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1918    1.5591    0.1844 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9731    0.5248    0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2908    0.4287    0.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0664   -0.7571    0.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1237   -2.7171   -0.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7564   -2.5948   -1.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5252    2.1874   -0.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0533    0.3463   -0.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4257   -1.9958   -0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0831   -2.4175    0.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7732    1.2833    1.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
  6 18  2  0
 18 19  1  0
 19 20  2  0
 20  1  1  0
 19  4  1  0
 17  9  1  0
 16 11  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  0
 12 24  1  0
 13 25  1  0
 14 26  1  0
 15 27  1  0
 20 28  1  0
M  END

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0      -7.667   4.947   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.667   3.407   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.333   5.717   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.333   2.637   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.999   4.947   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.999   3.407   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.630   4.177   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      -3.535   5.422   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0       2.126   1.597   0.000  0.00  0.00           N+0
HETATM   17  S   UNK     0      -3.535   2.931   0.000  0.00  0.00           S+0
HETATM   18  S   UNK     0       2.126   4.089   0.000  0.00  0.00           S+0
HETATM   19  S   UNK     0      -1.090   4.177   0.000  0.00  0.00           S+0
HETATM   20  S   UNK     0      -0.320   2.843   0.000  0.00  0.00           S+0
CONECT    1    3    5                                                       
CONECT    2    4    6                                                       
CONECT    3    1    7                                                       
CONECT    4    2    8                                                       
CONECT    5    1    9                                                       
CONECT    6    2   10                                                       
CONECT    7    3   11                                                       
CONECT    8    4   12                                                       
CONECT    9    5   11   15                                                  
CONECT   10    6   12   16                                                  
CONECT   11    7    9   17                                                  
CONECT   12    8   10   18                                                  
CONECT   13   15   17   19                                                  
CONECT   14   16   18   20                                                  
CONECT   15    9   13                                                       
CONECT   16   10   14                                                       
CONECT   17   11   13                                                       
CONECT   18   12   14                                                       
CONECT   19   13   20                                                       
CONECT   20   14   19                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   46    0
END

COMPND    HMDB0244457
HETATM    1  C1  UNL     1      -6.027  -0.695   0.458  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.539  -1.832  -0.143  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.246  -1.770  -0.619  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.479  -0.602  -0.490  1.00  0.00           C  
HETATM    5  S1  UNL     1      -1.899  -0.097  -0.915  1.00  0.00           S  
HETATM    6  C5  UNL     1      -1.967   1.504  -0.307  1.00  0.00           C  
HETATM    7  S2  UNL     1      -0.705   2.794  -0.325  1.00  0.00           S  
HETATM    8  S3  UNL     1       0.418   2.559   1.465  1.00  0.00           S  
HETATM    9  C6  UNL     1       1.771   1.451   1.104  1.00  0.00           C  
HETATM   10  N1  UNL     1       2.957   1.822   0.669  1.00  0.00           N  
HETATM   11  C7  UNL     1       3.879   0.931   0.435  1.00  0.00           C  
HETATM   12  C8  UNL     1       5.187   1.182  -0.031  1.00  0.00           C  
HETATM   13  C9  UNL     1       6.040   0.147  -0.230  1.00  0.00           C  
HETATM   14  C10 UNL     1       5.745  -1.183  -0.013  1.00  0.00           C  
HETATM   15  C11 UNL     1       4.463  -1.433   0.444  1.00  0.00           C  
HETATM   16  C12 UNL     1       3.561  -0.383   0.658  1.00  0.00           C  
HETATM   17  S4  UNL     1       1.931  -0.244   1.199  1.00  0.00           S  
HETATM   18  N2  UNL     1      -3.192   1.559   0.184  1.00  0.00           N  
HETATM   19  C13 UNL     1      -3.973   0.525   0.110  1.00  0.00           C  
HETATM   20  C14 UNL     1      -5.291   0.429   0.582  1.00  0.00           C  
HETATM   21  H1  UNL     1      -7.066  -0.757   0.836  1.00  0.00           H  
HETATM   22  H2  UNL     1      -6.124  -2.717  -0.240  1.00  0.00           H  
HETATM   23  H3  UNL     1      -3.756  -2.595  -1.107  1.00  0.00           H  
HETATM   24  H4  UNL     1       5.525   2.187  -0.235  1.00  0.00           H  
HETATM   25  H5  UNL     1       7.053   0.346  -0.591  1.00  0.00           H  
HETATM   26  H6  UNL     1       6.426  -1.996  -0.172  1.00  0.00           H  
HETATM   27  H7  UNL     1       4.083  -2.418   0.660  1.00  0.00           H  
HETATM   28  H8  UNL     1      -5.773   1.283   1.079  1.00  0.00           H  
CONECT    1    2    2   20   21
CONECT    2    3   22
CONECT    3    4    4   23
CONECT    4    5   19
CONECT    5    6
CONECT    6    7   18   18
CONECT    7    8
CONECT    8    9
CONECT    9   10   10   17
CONECT   10   11
CONECT   11   12   12   16
CONECT   12   13   24
CONECT   13   14   14   25
CONECT   14   15   26
CONECT   15   16   16   27
CONECT   16   17
CONECT   18   19
CONECT   19   20   20
CONECT   20   28
END

HMDB0244457
     RDKit          3D
2,2'-Dithiobisbenzothiazole
 28 31  0  0  0  0  0  0  0  0999 V2000
   -6.0273   -0.6952    0.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5393   -1.8321   -0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2461   -1.7699   -0.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4795   -0.6018   -0.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8991   -0.0968   -0.9155 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9671    1.5043   -0.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7051    2.7939   -0.3255 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4183    2.5593    1.4651 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7705    1.4513    1.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9574    1.8220    0.6687 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8785    0.9309    0.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1871    1.1820   -0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0402    0.1469   -0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7448   -1.1827   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4630   -1.4331    0.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5608   -0.3827    0.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9312   -0.2437    1.1985 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1918    1.5591    0.1844 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9731    0.5248    0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2908    0.4287    0.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0664   -0.7571    0.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1237   -2.7171   -0.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7564   -2.5948   -1.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5252    2.1874   -0.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0533    0.3463   -0.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4257   -1.9958   -0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0831   -2.4175    0.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7732    1.2833    1.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
  6 18  2  0
 18 19  1  0
 19 20  2  0
 20  1  1  0
 19  4  1  0
 17  9  1  0
 16 11  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  0
 12 24  1  0
 13 25  1  0
 14 26  1  0
 15 27  1  0
 20 28  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,2'-Benzothiazyl disulfide	ChEBI
2,2'-Bis(benzothiazolyl) disulfide	ChEBI
2,2'-Dibenzothiazyl disulfide	ChEBI
2-Mercaptobenzothiazole disulfide	ChEBI
Benzothiazole disulfide	ChEBI
Benzothiazolyl disulfide	ChEBI
Benzothiazyl disulfide	ChEBI
Bis(2-benzothiazolyl) disulfide	ChEBI
Bis(2-benzothiazyl) disulfide	ChEBI
Bis(benzothiazolyl) disulfide	ChEBI
BTS-SBT	ChEBI
Di(1,3-benzothiazol-2-yl) disulfide	ChEBI
Dibenzothiazolyl disulfide	ChEBI
Dibenzothiazolyl disulphide	ChEBI
Dibenzothiazyl disulfide	ChEBI
Dibenzoylthiazyl disulfide	ChEBI
Thiofide	ChEBI
2,2'-Benzothiazyl disulphide	Generator
2,2'-Bis(benzothiazolyl) disulphide	Generator
2,2'-Dibenzothiazyl disulphide	Generator
2-Mercaptobenzothiazole disulphide	Generator
Benzothiazole disulphide	Generator
Benzothiazolyl disulphide	Generator
Benzothiazyl disulphide	Generator
Bis(2-benzothiazolyl) disulphide	Generator
Bis(2-benzothiazyl) disulphide	Generator
Bis(benzothiazolyl) disulphide	Generator
Di(1,3-benzothiazol-2-yl) disulphide	Generator
Dibenzothiazyl disulphide	Generator
Dibenzoylthiazyl disulphide	Generator
Dibenzothiazol-2-yl disulphide	Generator
2-(1,3-Benzothiazol-2-yldisulphanyl)-1,3-benzothiazole	Generator
Altax	MeSH
2,2-dithio-Bis-benzothiazole	MeSH
Dibenzthiazyl disulphide	MeSH
Dibenzthiazyl disulfide	MeSH
MBTS Disulfide	MeSH

Chemical Formula

C₁₄H₈N₂S₄

Average Molecular Weight

332.47

Monoisotopic Molecular Weight

331.957032962

IUPAC Name

2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole

Traditional Name

altax

CAS Registry Number

Not Available

SMILES

S(SC1=NC2=CC=CC=C2S1)C1=NC2=CC=CC=C2S1

InChI Identifier

InChI=1S/C14H8N2S4/c1-3-7-11-9(5-1)15-13(17-11)19-20-14-16-10-6-2-4-8-12(10)18-14/h1-8H

InChI Key

AFZSMODLJJCVPP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzothiazoles

Sub Class

Not Available

Direct Parent

Benzothiazoles

Alternative Parents

Substituents

1,3-benzothiazole
Benzenoid
Heteroaromatic compound
Thiazole
Azole
Organic disulfide
Azacycle
Sulfenyl compound
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organosulfur compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

benzothiazoles (CHEBI:53239 )
organic disulfide (CHEBI:53239 )

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	4.72	ALOGPS
logP	6.22	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Basic)	0.77	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	25.78 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	83.55 m³·mol⁻¹	ChemAxon
Polarizability	32.96 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	156.886	30932474
DeepCCS	[M-H]-	154.491	30932474
DeepCCS	[M-2H]-	187.445	30932474
DeepCCS	[M+Na]+	162.893	30932474
AllCCS	[M+H]+	169.6	32859911
AllCCS	[M+H-H2O]+	166.6	32859911
AllCCS	[M+NH4]+	172.5	32859911
AllCCS	[M+Na]+	173.3	32859911
AllCCS	[M-H]-	150.6	32859911
AllCCS	[M+Na-2H]-	149.1	32859911
AllCCS	[M+HCOO]-	147.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,2'-Dithiobisbenzothiazole	S(SC1=NC2=CC=CC=C2S1)C1=NC2=CC=CC=C2S1	4090.1	Standard polar	33892256
2,2'-Dithiobisbenzothiazole	S(SC1=NC2=CC=CC=C2S1)C1=NC2=CC=CC=C2S1	2972.1	Standard non polar	33892256
2,2'-Dithiobisbenzothiazole	S(SC1=NC2=CC=CC=C2S1)C1=NC2=CC=CC=C2S1	3110.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2,2'-Dithiobisbenzothiazole GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-0209000000-939ffc74baaa30dc2bfa	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,2'-Dithiobisbenzothiazole 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 - 2,2'-Dithiobisbenzothiazole 10V, Positive-QTOF	splash10-0a4i-0901000000-410257ff1e34bdaf7df6	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2'-Dithiobisbenzothiazole 20V, Positive-QTOF	splash10-001i-0009000000-053abf8ac9885e2f660d	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2'-Dithiobisbenzothiazole 40V, Positive-QTOF	splash10-0a4i-3900000000-6fc6836d43a512129d6e	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2'-Dithiobisbenzothiazole 10V, Negative-QTOF	splash10-001i-0009000000-5ca6609b9d54d2f173de	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2'-Dithiobisbenzothiazole 20V, Negative-QTOF	splash10-001i-0049000000-3520a7216a392bc25b26	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2'-Dithiobisbenzothiazole 40V, Negative-QTOF	splash10-00di-0092000000-005327788e8e28603d70	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2'-Dithiobisbenzothiazole 10V, Positive-QTOF	splash10-001i-0009000000-f360491957be137e7f35	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2'-Dithiobisbenzothiazole 20V, Positive-QTOF	splash10-001i-0009000000-f360491957be137e7f35	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2'-Dithiobisbenzothiazole 40V, Positive-QTOF	splash10-001i-0219000000-93918a070e8954b9dd84	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2'-Dithiobisbenzothiazole 10V, Negative-QTOF	splash10-001i-0009000000-72618059a91cba3b65d6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2'-Dithiobisbenzothiazole 20V, Negative-QTOF	splash10-001i-0209000000-3640f3444f8284a694d1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2'-Dithiobisbenzothiazole 40V, Negative-QTOF	splash10-001i-0907000000-ad3a27bf28e00b222bc1	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

8139

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

53239

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1158531

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 2,2'-Dithiobisbenzothiazole (HMDB0244457)

MOL for HMDB0244457 (2,2'-Dithiobisbenzothiazole)

3D MOL for HMDB0244457 (2,2'-Dithiobisbenzothiazole)

3D SDF for HMDB0244457 (2,2'-Dithiobisbenzothiazole)

3D-SDF for HMDB0244457 (2,2'-Dithiobisbenzothiazole)

PDB for HMDB0244457 (2,2'-Dithiobisbenzothiazole)

3D PDB for HMDB0244457 (2,2'-Dithiobisbenzothiazole)

SMILES for HMDB0244457 (2,2'-Dithiobisbenzothiazole)

INCHI for HMDB0244457 (2,2'-Dithiobisbenzothiazole)

Structure for HMDB0244457 (2,2'-Dithiobisbenzothiazole)

3D Structure for HMDB0244457 (2,2'-Dithiobisbenzothiazole)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra