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Showing metabocard for Diphenyl sulfone (HMDB0251453)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 08:48:44 UTC
Update Date2021-09-26 23:03:27 UTC
HMDB IDHMDB0251453
Secondary Accession NumbersNone
Metabolite Identification
Common NameDiphenyl sulfone
Descriptiondiphenyl sulfone, also known as sulfobenzide, belongs to the class of organic compounds known as benzenesulfonyl compounds. These are aromatic compounds containing a benzenesulfonyl group, which consists of a monocyclic benzene moiety that carries a sulfonyl group. diphenyl sulfone is possibly neutral. This compound has been identified in human blood as reported by (PMID: 31557052 ). Diphenyl sulfone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Diphenyl sulfone 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 HMDB0251453 (Diphenyl sulfone)

  Mrv1533004251515502D          

 15 16  0  0  0  0            999 V2000
    1.5395   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  2 10  1  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
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
M  END
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3D MOL for HMDB0251453 (Diphenyl sulfone)

HMDB0251453
     RDKit          3D
Diphenyl sulfone
 25 26  0  0  0  0  0  0  0  0999 V2000
    0.0297   -2.3310    1.3098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0856   -1.5487    0.0190 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.2868   -2.5462   -1.0926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4562   -0.5122    0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8453    0.0197    1.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9447    0.8556    1.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6829    1.1748    0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3027    0.6471   -0.8532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1901   -0.1979   -0.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3978   -0.6925   -0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1053   -0.2880    0.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2918    0.3963    0.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7825    0.6830   -0.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0729    0.2773   -1.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8827   -0.4092   -1.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2995   -0.1932    2.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2193    1.2535    2.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5384    1.8283    0.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8822    0.8950   -1.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9790   -0.5562   -1.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7454   -0.4984    1.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8569    0.7195    1.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7147    1.2207   -0.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5083    0.5312   -2.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3247   -0.7284   -2.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  2 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  9  4  1  0
 15 10  1  0
  5 16  1  0
  6 17  1  0
  7 18  1  0
  8 19  1  0
  9 20  1  0
 11 21  1  0
 12 22  1  0
 13 23  1  0
 14 24  1  0
 15 25  1  0
M  END
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3D SDF for HMDB0251453 (Diphenyl sulfone)

  Mrv1533004251515502D          

 15 16  0  0  0  0            999 V2000
    1.5395   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  2 10  1  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
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251453

> <DATABASE_NAME>
hmdb

> <SMILES>
O=S(=O)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H10O2S/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H

> <INCHI_KEY>
KZTYYGOKRVBIMI-UHFFFAOYSA-N

> <FORMULA>
C12H10O2S

> <MOLECULAR_WEIGHT>
218.27

> <EXACT_MASS>
218.040150736

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
22.09001709017851

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(benzenesulfonyl)benzene

> <ALOGPS_LOGP>
2.00

> <JCHEM_LOGP>
2.9280804600000003

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
59.59020000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diphenyl sulfone

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0251453 (Diphenyl sulfone)

HMDB0251453
     RDKit          3D
Diphenyl sulfone
 25 26  0  0  0  0  0  0  0  0999 V2000
    0.0297   -2.3310    1.3098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0856   -1.5487    0.0190 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.2868   -2.5462   -1.0926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4562   -0.5122    0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8453    0.0197    1.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9447    0.8556    1.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6829    1.1748    0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3027    0.6471   -0.8532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1901   -0.1979   -0.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3978   -0.6925   -0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1053   -0.2880    0.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2918    0.3963    0.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7825    0.6830   -0.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0729    0.2773   -1.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8827   -0.4092   -1.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2995   -0.1932    2.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2193    1.2535    2.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5384    1.8283    0.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8822    0.8950   -1.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9790   -0.5562   -1.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7454   -0.4984    1.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8569    0.7195    1.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7147    1.2207   -0.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5083    0.5312   -2.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3247   -0.7284   -2.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  2 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  9  4  1  0
 15 10  1  0
  5 16  1  0
  6 17  1  0
  7 18  1  0
  8 19  1  0
  9 20  1  0
 11 21  1  0
 12 22  1  0
 13 23  1  0
 14 24  1  0
 15 25  1  0
M  END
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PDB for HMDB0251453 (Diphenyl sulfone)

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  O   UNK     0       2.874  -2.310   0.000  0.00  0.00           O+0
HETATM    2  S   UNK     0       1.334  -2.310   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0      -0.206  -2.310   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4   10                                             
CONECT    3    2                                                            
CONECT    4    2    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    2   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END
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3D PDB for HMDB0251453 (Diphenyl sulfone)

COMPND    HMDB0251453
HETATM    1  O1  UNL     1       0.030  -2.331   1.310  1.00  0.00           O  
HETATM    2  S1  UNL     1      -0.086  -1.549   0.019  1.00  0.00           S  
HETATM    3  O2  UNL     1      -0.287  -2.546  -1.093  1.00  0.00           O  
HETATM    4  C1  UNL     1      -1.456  -0.512   0.143  1.00  0.00           C  
HETATM    5  C2  UNL     1      -1.845   0.020   1.346  1.00  0.00           C  
HETATM    6  C3  UNL     1      -2.945   0.856   1.468  1.00  0.00           C  
HETATM    7  C4  UNL     1      -3.683   1.175   0.361  1.00  0.00           C  
HETATM    8  C5  UNL     1      -3.303   0.647  -0.853  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.190  -0.198  -0.972  1.00  0.00           C  
HETATM   10  C7  UNL     1       1.398  -0.692  -0.289  1.00  0.00           C  
HETATM   11  C8  UNL     1       2.105  -0.288   0.851  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.292   0.396   0.751  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.782   0.683  -0.506  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.073   0.277  -1.630  1.00  0.00           C  
HETATM   15  C12 UNL     1       1.883  -0.409  -1.527  1.00  0.00           C  
HETATM   16  H1  UNL     1      -1.300  -0.193   2.278  1.00  0.00           H  
HETATM   17  H2  UNL     1      -3.219   1.253   2.427  1.00  0.00           H  
HETATM   18  H3  UNL     1      -4.538   1.828   0.471  1.00  0.00           H  
HETATM   19  H4  UNL     1      -3.882   0.895  -1.735  1.00  0.00           H  
HETATM   20  H5  UNL     1      -1.979  -0.556  -1.967  1.00  0.00           H  
HETATM   21  H6  UNL     1       1.745  -0.498   1.849  1.00  0.00           H  
HETATM   22  H7  UNL     1       3.857   0.720   1.620  1.00  0.00           H  
HETATM   23  H8  UNL     1       4.715   1.221  -0.591  1.00  0.00           H  
HETATM   24  H9  UNL     1       3.508   0.531  -2.588  1.00  0.00           H  
HETATM   25  H10 UNL     1       1.325  -0.728  -2.394  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3    4   10
CONECT    4    5    5    9
CONECT    5    6   16
CONECT    6    7    7   17
CONECT    7    8   18
CONECT    8    9    9   19
CONECT    9   20
CONECT   10   11   11   15
CONECT   11   12   21
CONECT   12   13   13   22
CONECT   13   14   23
CONECT   14   15   15   24
CONECT   15   25
END
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SMILES for HMDB0251453 (Diphenyl sulfone)

O=S(=O)(C1=CC=CC=C1)C1=CC=CC=C1
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INCHI for HMDB0251453 (Diphenyl sulfone)

InChI=1S/C12H10O2S/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,1'-SulfonyldibenzeneChEBI
Bis-(phenyl)-sulfoneChEBI
DiphenylsulfoneChEBI
SulfobenzideChEBI
1,1'-SulphonyldibenzeneGenerator
Bis-(phenyl)-sulphoneGenerator
DiphenylsulphoneGenerator
SulphobenzideGenerator
Diphenyl sulphoneGenerator
(Phenylsulphonyl)benzeneGenerator
(Benzenesulphonyl)benzeneGenerator
Chemical FormulaC12H10O2S
Average Molecular Weight218.27
Monoisotopic Molecular Weight218.040150736
IUPAC Name(benzenesulfonyl)benzene
Traditional Namediphenyl sulfone
CAS Registry NumberNot Available
SMILES
O=S(=O)(C1=CC=CC=C1)C1=CC=CC=C1
InChI Identifier
InChI=1S/C12H10O2S/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H
InChI KeyKZTYYGOKRVBIMI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzenesulfonyl compounds. These are aromatic compounds containing a benzenesulfonyl group, which consists of a monocyclic benzene moiety that carries a sulfonyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzenesulfonyl compounds
Direct ParentBenzenesulfonyl compounds
Alternative Parents
Substituents
  • Benzenesulfonyl group
  • Sulfonyl
  • Sulfone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
PropertyValueSource
logP2ALOGPS
logP2.93ChemAxon
logS-3.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity59.59 m³·mol⁻¹ChemAxon
Polarizability22.09 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
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 IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDiphenyl_sulfone
METLIN IDNot Available
PubChem Compound31386
PDB IDNot Available
ChEBI ID78360
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 ]