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Showing metabocard for 4,4'-Dichlorodiphenyl sulfone (HMDB0246600)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:36:59 UTC
Update Date2021-09-26 22:55:47 UTC
HMDB IDHMDB0246600
Secondary Accession NumbersNone
Metabolite Identification
Common Name4,4'-Dichlorodiphenyl sulfone
Description1-chloro-4-(4-chlorobenzenesulfonyl)benzene 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. Based on a literature review very few articles have been published on 1-chloro-4-(4-chlorobenzenesulfonyl)benzene. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4,4'-dichlorodiphenyl sulfone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4,4'-Dichlorodiphenyl 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 HMDB0246600 (4,4'-Dichlorodiphenyl sulfone)

  Mrv1572004191604202D          

 17 18  0  0  0  0            999 V2000
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  1  2  0  0  0  0
  9  2  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 17 11  1  0  0  0  0
 17 12  1  0  0  0  0
 17 15  2  0  0  0  0
 17 16  2  0  0  0  0
M  END
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3D MOL for HMDB0246600 (4,4'-Dichlorodiphenyl sulfone)

HMDB0246600
     RDKit          3D
4,4'-Dichlorodiphenyl sulfone
 25 26  0  0  0  0  0  0  0  0999 V2000
   -0.0845   -2.5795   -0.8037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2314   -1.5709    0.3082 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.5064   -2.3856    1.5648 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3206   -0.8090    0.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1029   -0.6143   -0.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3499   -0.0165   -0.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8200    0.3894    0.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3971    1.1531    0.9162 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0190    0.1824    1.8526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7771   -0.4104    1.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4991   -0.4363   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8285   -0.0245   -1.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8486    0.8869   -1.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730    1.4159   -0.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8626    2.5659   -0.7373 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2451    1.0067    0.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2378    0.1067    1.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7876   -0.9098   -1.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9863    0.1495   -1.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3914    0.5021    2.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1353   -0.5810    2.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2660   -0.4341   -2.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1191    1.2194   -2.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7777    1.3867    1.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0077   -0.1928    2.0478 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
  7  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 10  4  1  0
 17 11  1  0
  5 18  1  0
  6 19  1  0
  9 20  1  0
 10 21  1  0
 12 22  1  0
 13 23  1  0
 16 24  1  0
 17 25  1  0
M  END
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3D SDF for HMDB0246600 (4,4'-Dichlorodiphenyl sulfone)

  Mrv1572004191604202D          

 17 18  0  0  0  0            999 V2000
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  1  2  0  0  0  0
  9  2  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 17 11  1  0  0  0  0
 17 12  1  0  0  0  0
 17 15  2  0  0  0  0
 17 16  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246600

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H8Cl2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H

> <INCHI_KEY>
GPAPPPVRLPGFEQ-UHFFFAOYSA-N

> <FORMULA>
C12H8Cl2O2S

> <MOLECULAR_WEIGHT>
287.15

> <EXACT_MASS>
285.9622061

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
26.849100293883897

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-chloro-4-(4-chlorobenzenesulfonyl)benzene

> <ALOGPS_LOGP>
3.48

> <JCHEM_LOGP>
4.136169812666666

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
69.19980000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,4'-dichlorodiphenyl sulfone

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0246600 (4,4'-Dichlorodiphenyl sulfone)

HMDB0246600
     RDKit          3D
4,4'-Dichlorodiphenyl sulfone
 25 26  0  0  0  0  0  0  0  0999 V2000
   -0.0845   -2.5795   -0.8037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2314   -1.5709    0.3082 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.5064   -2.3856    1.5648 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3206   -0.8090    0.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1029   -0.6143   -0.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3499   -0.0165   -0.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8200    0.3894    0.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3971    1.1531    0.9162 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0190    0.1824    1.8526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7771   -0.4104    1.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4991   -0.4363   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8285   -0.0245   -1.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8486    0.8869   -1.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730    1.4159   -0.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8626    2.5659   -0.7373 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2451    1.0067    0.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2378    0.1067    1.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7876   -0.9098   -1.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9863    0.1495   -1.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3914    0.5021    2.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1353   -0.5810    2.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2660   -0.4341   -2.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1191    1.2194   -2.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7777    1.3867    1.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0077   -0.1928    2.0478 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
  7  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 10  4  1  0
 17 11  1  0
  5 18  1  0
  6 19  1  0
  9 20  1  0
 10 21  1  0
 12 22  1  0
 13 23  1  0
 16 24  1  0
 17 25  1  0
M  END
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PDB for HMDB0246600 (4,4'-Dichlorodiphenyl sulfone)

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       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   13 Cl   UNK     0       6.668  -5.390   0.000  0.00  0.00          Cl+0
HETATM   14 Cl   UNK     0       6.668   6.930   0.000  0.00  0.00          Cl+0
HETATM   15  O   UNK     0       8.208   0.770   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       5.128   0.770   0.000  0.00  0.00           O+0
HETATM   17  S   UNK     0       6.668   0.770   0.000  0.00  0.00           S+0
CONECT    1    5    9                                                       
CONECT    2    6    9                                                       
CONECT    3    7   10                                                       
CONECT    4    8   10                                                       
CONECT    5    1   11                                                       
CONECT    6    2   11                                                       
CONECT    7    3   12                                                       
CONECT    8    4   12                                                       
CONECT    9    1    2   13                                                  
CONECT   10    3    4   14                                                  
CONECT   11    5    6   17                                                  
CONECT   12    7    8   17                                                  
CONECT   13    9                                                            
CONECT   14   10                                                            
CONECT   15   17                                                            
CONECT   16   17                                                            
CONECT   17   11   12   15   16                                             
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END
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3D PDB for HMDB0246600 (4,4'-Dichlorodiphenyl sulfone)

COMPND    HMDB0246600
HETATM    1  O1  UNL     1      -0.084  -2.580  -0.804  1.00  0.00           O  
HETATM    2  S1  UNL     1      -0.231  -1.571   0.308  1.00  0.00           S  
HETATM    3  O2  UNL     1      -0.506  -2.386   1.565  1.00  0.00           O  
HETATM    4  C1  UNL     1       1.321  -0.809   0.548  1.00  0.00           C  
HETATM    5  C2  UNL     1       2.103  -0.614  -0.585  1.00  0.00           C  
HETATM    6  C3  UNL     1       3.350  -0.017  -0.488  1.00  0.00           C  
HETATM    7  C4  UNL     1       3.820   0.389   0.743  1.00  0.00           C  
HETATM    8 CL1  UNL     1       5.397   1.153   0.916  1.00  0.00          CL  
HETATM    9  C5  UNL     1       3.019   0.182   1.853  1.00  0.00           C  
HETATM   10  C6  UNL     1       1.777  -0.410   1.772  1.00  0.00           C  
HETATM   11  C7  UNL     1      -1.499  -0.436  -0.000  1.00  0.00           C  
HETATM   12  C8  UNL     1      -1.829  -0.025  -1.281  1.00  0.00           C  
HETATM   13  C9  UNL     1      -2.849   0.887  -1.514  1.00  0.00           C  
HETATM   14  C10 UNL     1      -3.573   1.416  -0.466  1.00  0.00           C  
HETATM   15 CL2  UNL     1      -4.863   2.566  -0.737  1.00  0.00          CL  
HETATM   16  C11 UNL     1      -3.245   1.007   0.802  1.00  0.00           C  
HETATM   17  C12 UNL     1      -2.238   0.107   1.032  1.00  0.00           C  
HETATM   18  H1  UNL     1       1.788  -0.910  -1.565  1.00  0.00           H  
HETATM   19  H2  UNL     1       3.986   0.149  -1.359  1.00  0.00           H  
HETATM   20  H3  UNL     1       3.391   0.502   2.816  1.00  0.00           H  
HETATM   21  H4  UNL     1       1.135  -0.581   2.630  1.00  0.00           H  
HETATM   22  H5  UNL     1      -1.266  -0.434  -2.107  1.00  0.00           H  
HETATM   23  H6  UNL     1      -3.119   1.219  -2.508  1.00  0.00           H  
HETATM   24  H7  UNL     1      -3.778   1.387   1.664  1.00  0.00           H  
HETATM   25  H8  UNL     1      -2.008  -0.193   2.048  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3    4   11
CONECT    4    5    5   10
CONECT    5    6   18
CONECT    6    7    7   19
CONECT    7    8    9
CONECT    9   10   10   20
CONECT   10   21
CONECT   11   12   12   17
CONECT   12   13   22
CONECT   13   14   14   23
CONECT   14   15   16
CONECT   16   17   17   24
CONECT   17   25
END
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SMILES for HMDB0246600 (4,4'-Dichlorodiphenyl sulfone)

ClC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(Cl)C=C1
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INCHI for HMDB0246600 (4,4'-Dichlorodiphenyl sulfone)

InChI=1S/C12H8Cl2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Chloro-4-(4-chlorobenzenesulphonyl)benzeneGenerator
4,4'-Dichlorodiphenyl sulfoneMeSH
Bis(para-chlorophenyl)sulfoneMeSH
Bis(4-chlorophenyl) sulfoneMeSH
4,4-DichlorophenylsulfoneMeSH
P,P'-dichlorodiphenylsulfoneMeSH
Chemical FormulaC12H8Cl2O2S
Average Molecular Weight287.15
Monoisotopic Molecular Weight285.9622061
IUPAC Name1-chloro-4-(4-chlorobenzenesulfonyl)benzene
Traditional Name4,4'-dichlorodiphenyl sulfone
CAS Registry NumberNot Available
SMILES
ClC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(Cl)C=C1
InChI Identifier
InChI=1S/C12H8Cl2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H
InChI KeyGPAPPPVRLPGFEQ-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
  • Halobenzene
  • Chlorobenzene
  • Aryl halide
  • Aryl chloride
  • Sulfonyl
  • Sulfone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organochloride
  • Organohalogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
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
logP3.48ALOGPS
logP4.14ChemAxon
logS-4.8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity69.2 m³·mol⁻¹ChemAxon
Polarizability26.85 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 ID6373
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
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 ]