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Showing metabocard for 4,4'-Dipyridyl disulfide (HMDB0246606)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:37:20 UTC
Update Date2021-09-26 22:55:47 UTC
HMDB IDHMDB0246606
Secondary Accession NumbersNone
Metabolite Identification
Common Name4,4'-Dipyridyl disulfide
Description4,4'-DIPYRIDYL DISULFIDE, also known as 4,4'-dipyridine disulfide or 4,4'-dithiodipyridine, belongs to the class of organic compounds known as pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms. Based on a literature review a significant number of articles have been published on 4,4'-DIPYRIDYL DISULFIDE. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4,4'-dipyridyl disulfide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4,4'-Dipyridyl disulfide 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0246606 (4,4'-Dipyridyl disulfide)

D4G
  Mrv0541 02241213322D          

 14 15  0  0  0  0            999 V2000
    1.7862    0.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.7905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.4470    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.0345    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.2720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
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3D MOL for HMDB0246606 (4,4'-Dipyridyl disulfide)

HMDB0246606
     RDKit          3D
4,4'-Dipyridyl disulfide
 22 23  0  0  0  0  0  0  0  0999 V2000
   -3.0427   -1.0535    0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9452   -0.8702   -0.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9223    0.3125   -0.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6018    0.7257   -2.0747 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8667    1.7485   -0.9279 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9986    0.5592   -0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0554    1.0039    0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9841    0.1482    1.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8919   -1.1837    0.7968 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8846   -1.6362    0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9275   -0.7935   -0.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9406    1.2239   -0.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0139    0.9857    0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0208   -0.1687    0.7078 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0976   -1.9848    1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1571   -1.5920   -0.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1692    2.0587    0.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7976    0.5312    1.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7858   -2.7110   -0.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1102   -1.1725   -1.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9210    2.1576   -1.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8086    1.7114    0.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  3 12  2  0
 12 13  1  0
 13 14  2  0
 14  1  1  0
 11  6  1  0
  1 15  1  0
  2 16  1  0
  7 17  1  0
  8 18  1  0
 10 19  1  0
 11 20  1  0
 12 21  1  0
 13 22  1  0
M  END
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3D SDF for HMDB0246606 (4,4'-Dipyridyl disulfide)

D4G
  Mrv0541 02241213322D          

 14 15  0  0  0  0            999 V2000
    1.7862    0.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.7905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.4470    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.0345    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.2720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246606

> <DATABASE_NAME>
hmdb

> <SMILES>
S(SC1=CC=NC=C1)C1=CC=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H8N2S2/c1-5-11-6-2-9(1)13-14-10-3-7-12-8-4-10/h1-8H

> <INCHI_KEY>
UHBAPGWWRFVTFS-UHFFFAOYSA-N

> <FORMULA>
C10H8N2S2

> <MOLECULAR_WEIGHT>
220.314

> <EXACT_MASS>
220.012889646

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
21.46088798867781

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(pyridin-4-yldisulfanyl)pyridine

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
2.1384000966666665

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.595807394753588

> <JCHEM_POLAR_SURFACE_AREA>
25.78

> <JCHEM_REFRACTIVITY>
58.146400000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,4'-dipyridyl disulfide

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0246606 (4,4'-Dipyridyl disulfide)

HMDB0246606
     RDKit          3D
4,4'-Dipyridyl disulfide
 22 23  0  0  0  0  0  0  0  0999 V2000
   -3.0427   -1.0535    0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9452   -0.8702   -0.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9223    0.3125   -0.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6018    0.7257   -2.0747 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8667    1.7485   -0.9279 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9986    0.5592   -0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0554    1.0039    0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9841    0.1482    1.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8919   -1.1837    0.7968 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8846   -1.6362    0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9275   -0.7935   -0.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9406    1.2239   -0.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0139    0.9857    0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0208   -0.1687    0.7078 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0976   -1.9848    1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1571   -1.5920   -0.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1692    2.0587    0.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7976    0.5312    1.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7858   -2.7110   -0.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1102   -1.1725   -1.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9210    2.1576   -1.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8086    1.7114    0.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  3 12  2  0
 12 13  1  0
 13 14  2  0
 14  1  1  0
 11  6  1  0
  1 15  1  0
  2 16  1  0
  7 17  1  0
  8 18  1  0
 10 19  1  0
 11 20  1  0
 12 21  1  0
 13 22  1  0
M  END
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PDB for HMDB0246606 (4,4'-Dipyridyl disulfide)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: D4G                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       3.334   0.834   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.668   0.064   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       4.668  -1.476   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       3.334  -2.246   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.001  -1.476   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.001   0.064   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0       0.667   0.834   0.000  0.00  0.00           S+0
HETATM    8  S   UNK     0      -0.667   0.064   0.000  0.00  0.00           S+0
HETATM    9  C   UNK     0      -2.001   0.834   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.334   0.064   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.668   0.834   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -4.668   2.374   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -3.334   3.144   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.001   2.374   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14    9   13                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END
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3D PDB for HMDB0246606 (4,4'-Dipyridyl disulfide)

COMPND    HMDB0246606
HETATM    1  C1  UNL     1      -3.043  -1.054   0.569  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.945  -0.870  -0.265  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.922   0.312  -0.961  1.00  0.00           C  
HETATM    4  S1  UNL     1      -0.602   0.726  -2.075  1.00  0.00           S  
HETATM    5  S2  UNL     1       0.867   1.748  -0.928  1.00  0.00           S  
HETATM    6  C4  UNL     1       1.999   0.559  -0.294  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.055   1.004   0.494  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.984   0.148   1.029  1.00  0.00           C  
HETATM    9  N1  UNL     1       3.892  -1.184   0.797  1.00  0.00           N  
HETATM   10  C7  UNL     1       2.885  -1.636   0.042  1.00  0.00           C  
HETATM   11  C8  UNL     1       1.928  -0.794  -0.515  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.941   1.224  -0.810  1.00  0.00           C  
HETATM   13  C10 UNL     1      -4.014   0.986   0.039  1.00  0.00           C  
HETATM   14  N2  UNL     1      -4.021  -0.169   0.708  1.00  0.00           N  
HETATM   15  H1  UNL     1      -3.098  -1.985   1.141  1.00  0.00           H  
HETATM   16  H2  UNL     1      -1.157  -1.592  -0.372  1.00  0.00           H  
HETATM   17  H3  UNL     1       3.169   2.059   0.706  1.00  0.00           H  
HETATM   18  H4  UNL     1       4.798   0.531   1.641  1.00  0.00           H  
HETATM   19  H5  UNL     1       2.786  -2.711  -0.163  1.00  0.00           H  
HETATM   20  H6  UNL     1       1.110  -1.172  -1.129  1.00  0.00           H  
HETATM   21  H7  UNL     1      -2.921   2.158  -1.361  1.00  0.00           H  
HETATM   22  H8  UNL     1      -4.809   1.711   0.148  1.00  0.00           H  
CONECT    1    2    2   14   15
CONECT    2    3   16
CONECT    3    4   12   12
CONECT    4    5
CONECT    5    6
CONECT    6    7    7   11
CONECT    7    8   17
CONECT    8    9    9   18
CONECT    9   10
CONECT   10   11   11   19
CONECT   11   20
CONECT   12   13   21
CONECT   13   14   14   22
END
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SMILES for HMDB0246606 (4,4'-Dipyridyl disulfide)

S(SC1=CC=NC=C1)C1=CC=NC=C1
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INCHI for HMDB0246606 (4,4'-Dipyridyl disulfide)

InChI=1S/C10H8N2S2/c1-5-11-6-2-9(1)13-14-10-3-7-12-8-4-10/h1-8H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4,4'-Dipyridine disulfideChEBI
4,4'-DithiodipyridineChEBI
4-Pyridyl disulfideChEBI
Aldrithiol-4ChEBI
Bis(4-pyridyl) disulfideChEBI
Di(4-pyridyl) disulfideChEBI
4,4'-Dipyridine disulphideGenerator
4-Pyridyl disulphideGenerator
Bis(4-pyridyl) disulphideGenerator
Di(4-pyridyl) disulphideGenerator
4,4'-DIPYRIDYL disulphideGenerator
4,4'-DithiopyridineMeSH
4,4'-Dipyridyl disulfideMeSH
Chemical FormulaC10H8N2S2
Average Molecular Weight220.314
Monoisotopic Molecular Weight220.012889646
IUPAC Name4-(pyridin-4-yldisulfanyl)pyridine
Traditional Name4,4'-dipyridyl disulfide
CAS Registry NumberNot Available
SMILES
S(SC1=CC=NC=C1)C1=CC=NC=C1
InChI Identifier
InChI=1S/C10H8N2S2/c1-5-11-6-2-9(1)13-14-10-3-7-12-8-4-10/h1-8H
InChI KeyUHBAPGWWRFVTFS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassNot Available
Direct ParentPyridines and derivatives
Alternative Parents
Substituents
  • Pyridine
  • Heteroaromatic compound
  • Organic disulfide
  • Azacycle
  • Sulfenyl compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB07623
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID68355
KEGG Compound IDNot Available
BioCyc IDCPD-9046
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound75846
PDB IDNot Available
ChEBI ID41814
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]