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Showing metabocard for 4-Hydroxy-2,3,3',4',5-pentachlorobiphenyl (HMDB0246442)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:27:42 UTC
Update Date2021-09-26 22:55:31 UTC
HMDB IDHMDB0246442
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-Hydroxy-2,3,3',4',5-pentachlorobiphenyl
Description2,3,3',4',5-pentachloro-[1,1'-biphenyl]-4-ol belongs to the class of organic compounds known as polychlorinated biphenyls. These are organic compounds containing at least two chlorine atoms attached to either benzene ring of the biphenyl moiety. Based on a literature review very few articles have been published on 2,3,3',4',5-pentachloro-[1,1'-biphenyl]-4-ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-hydroxy-2,3,3',4',5-pentachlorobiphenyl is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Hydroxy-2,3,3',4',5-pentachlorobiphenyl 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 HMDB0246442 (4-Hydroxy-2,3,3',4',5-pentachlorobiphenyl)

  Mrv1572011241503092D          

 18 19  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 O   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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 Cl  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
    0.7145   -2.8875    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
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    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   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  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
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  7 14  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
Download

3D MOL for HMDB0246442 (4-Hydroxy-2,3,3',4',5-pentachlorobiphenyl)

HMDB0246442
     RDKit          3D
4-Hydroxy-2,3,3',4',5-pentachlorobiphenyl
 23 24  0  0  0  0  0  0  0  0999 V2000
    4.6754    0.3906    0.5612 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3044    0.2803    0.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271    0.7496    1.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1664    1.4795    2.7882 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0622    0.6592    1.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5014    0.0870    0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9457   -0.0214   -0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5808    0.3417   -1.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9493    0.2329   -1.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7375   -0.2550   -0.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4823   -0.4124   -0.5546 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1202   -0.6236    0.7863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1294   -1.2426    2.0842 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7513   -0.5102    0.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3727   -0.3774   -0.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6802   -1.1196   -2.2971 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7414   -0.2890   -0.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7816   -0.9021   -1.9889 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2946    0.0430   -0.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4541    1.0492    2.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0238    0.7342   -2.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4602    0.5121   -2.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2809   -0.8059    1.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
  6 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 17  2  1  0
 14  7  1  0
  1 19  1  0
  5 20  1  0
  8 21  1  0
  9 22  1  0
 14 23  1  0
M  END
Download

3D SDF for HMDB0246442 (4-Hydroxy-2,3,3',4',5-pentachlorobiphenyl)

  Mrv1572011241503092D          

 18 19  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 O   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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 Cl  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
    0.7145   -2.8875    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
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    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   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  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
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  7 14  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246442

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=C(Cl)C=C(C2=CC=C(Cl)C(Cl)=C2)C(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Cl5O/c13-7-2-1-5(3-8(7)14)6-4-9(15)12(18)11(17)10(6)16/h1-4,18H

> <INCHI_KEY>
WGNCTWHUJUDFCH-UHFFFAOYSA-N

> <FORMULA>
C12H5Cl5O

> <MOLECULAR_WEIGHT>
342.42

> <EXACT_MASS>
339.8783033

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
29.97670297255246

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,3',4',5-pentachloro-[1,1'-biphenyl]-4-ol

> <ALOGPS_LOGP>
6.54

> <JCHEM_LOGP>
6.337129237999999

> <ALOGPS_LOGS>
-6.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.927367022191547

> <JCHEM_PKA_STRONGEST_BASIC>
-7.824210629074936

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
77.1991

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.96e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,3',4',5-pentachloro-[1,1'-biphenyl]-4-ol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0246442 (4-Hydroxy-2,3,3',4',5-pentachlorobiphenyl)

HMDB0246442
     RDKit          3D
4-Hydroxy-2,3,3',4',5-pentachlorobiphenyl
 23 24  0  0  0  0  0  0  0  0999 V2000
    4.6754    0.3906    0.5612 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3044    0.2803    0.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271    0.7496    1.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1664    1.4795    2.7882 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0622    0.6592    1.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5014    0.0870    0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9457   -0.0214   -0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5808    0.3417   -1.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9493    0.2329   -1.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7375   -0.2550   -0.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4823   -0.4124   -0.5546 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1202   -0.6236    0.7863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1294   -1.2426    2.0842 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7513   -0.5102    0.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3727   -0.3774   -0.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6802   -1.1196   -2.2971 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7414   -0.2890   -0.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7816   -0.9021   -1.9889 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2946    0.0430   -0.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4541    1.0492    2.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0238    0.7342   -2.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4602    0.5121   -2.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2809   -0.8059    1.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
  6 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 17  2  1  0
 14  7  1  0
  1 19  1  0
  5 20  1  0
  8 21  1  0
  9 22  1  0
 14 23  1  0
M  END
Download

PDB for HMDB0246442 (4-Hydroxy-2,3,3',4',5-pentachlorobiphenyl)

HEADER    PROTEIN                                 24-NOV-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-NOV-15         0                                  
HETATM    1  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4 Cl   UNK     0       4.001  -2.310   0.000  0.00  0.00          Cl+0
HETATM    5  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -5.390   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       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   11 Cl   UNK     0       1.334 -11.550   0.000  0.00  0.00          Cl+0
HETATM   12  C   UNK     0      -0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   13 Cl   UNK     0      -1.334 -10.010   0.000  0.00  0.00          Cl+0
HETATM   14  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   16 Cl   UNK     0      -1.334  -5.390   0.000  0.00  0.00          Cl+0
HETATM   17  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   18 Cl   UNK     0      -1.334  -2.310   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3   17                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   15                                                  
CONECT    7    6    8   14                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    7                                                       
CONECT   15    6   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15    2   18                                                  
CONECT   18   17                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END
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3D PDB for HMDB0246442 (4-Hydroxy-2,3,3',4',5-pentachlorobiphenyl)

COMPND    HMDB0246442
HETATM    1  O1  UNL     1       4.675   0.391   0.561  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.304   0.280   0.389  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.427   0.750   1.356  1.00  0.00           C  
HETATM    4 CL1  UNL     1       3.166   1.479   2.788  1.00  0.00          CL  
HETATM    5  C3  UNL     1       1.062   0.659   1.223  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.501   0.087   0.100  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.946  -0.021  -0.081  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.581   0.342  -1.249  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.949   0.233  -1.416  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.738  -0.255  -0.391  1.00  0.00           C  
HETATM   11 CL2  UNL     1      -5.482  -0.412  -0.555  1.00  0.00          CL  
HETATM   12  C9  UNL     1      -3.120  -0.624   0.786  1.00  0.00           C  
HETATM   13 CL3  UNL     1      -4.129  -1.243   2.084  1.00  0.00          CL  
HETATM   14  C10 UNL     1      -1.751  -0.510   0.941  1.00  0.00           C  
HETATM   15  C11 UNL     1       1.373  -0.377  -0.858  1.00  0.00           C  
HETATM   16 CL4  UNL     1       0.680  -1.120  -2.297  1.00  0.00          CL  
HETATM   17  C12 UNL     1       2.741  -0.289  -0.729  1.00  0.00           C  
HETATM   18 CL5  UNL     1       3.782  -0.902  -1.989  1.00  0.00          CL  
HETATM   19  H1  UNL     1       5.295   0.043  -0.154  1.00  0.00           H  
HETATM   20  H2  UNL     1       0.454   1.049   2.023  1.00  0.00           H  
HETATM   21  H3  UNL     1      -1.024   0.734  -2.088  1.00  0.00           H  
HETATM   22  H4  UNL     1      -3.460   0.512  -2.322  1.00  0.00           H  
HETATM   23  H5  UNL     1      -1.281  -0.806   1.877  1.00  0.00           H  
CONECT    1    2   19
CONECT    2    3    3   17
CONECT    3    4    5
CONECT    5    6    6   20
CONECT    6    7   15
CONECT    7    8    8   14
CONECT    8    9   21
CONECT    9   10   10   22
CONECT   10   11   12
CONECT   12   13   14   14
CONECT   14   23
CONECT   15   16   17   17
CONECT   17   18
END
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SMILES for HMDB0246442 (4-Hydroxy-2,3,3',4',5-pentachlorobiphenyl)

OC1=C(Cl)C=C(C2=CC=C(Cl)C(Cl)=C2)C(Cl)=C1Cl
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INCHI for HMDB0246442 (4-Hydroxy-2,3,3',4',5-pentachlorobiphenyl)

InChI=1S/C12H5Cl5O/c13-7-2-1-5(3-8(7)14)6-4-9(15)12(18)11(17)10(6)16/h1-4,18H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2,3,3',4',5-Pentachloro-4-biphenylolKegg
2,3,3',4',5-pentachloro-4-HydroxybiphenylMeSH
4-OH-2,3,5,3',4'-PentachlorobiphenylMeSH
4-OH-PeCB2MeSH
4-Hydroxy-2,3,5,3',4'-pentachlorobiphenylMeSH
Chemical FormulaC12H5Cl5O
Average Molecular Weight342.42
Monoisotopic Molecular Weight339.8783033
IUPAC Name2,3,3',4',5-pentachloro-[1,1'-biphenyl]-4-ol
Traditional Name2,3,3',4',5-pentachloro-[1,1'-biphenyl]-4-ol
CAS Registry NumberNot Available
SMILES
OC1=C(Cl)C=C(C2=CC=C(Cl)C(Cl)=C2)C(Cl)=C1Cl
InChI Identifier
InChI=1S/C12H5Cl5O/c13-7-2-1-5(3-8(7)14)6-4-9(15)12(18)11(17)10(6)16/h1-4,18H
InChI KeyWGNCTWHUJUDFCH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as polychlorinated biphenyls. These are organic compounds containing at least two chlorine atoms attached to either benzene ring of the biphenyl moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBiphenyls and derivatives
Direct ParentPolychlorinated biphenyls
Alternative Parents
Substituents
  • Polychlorinated biphenyl
  • 1,2-dichlorobenzene
  • 3-halophenol
  • 2-halophenol
  • 3-chlorophenol
  • 2-chlorophenol
  • Chlorobenzene
  • Halobenzene
  • Phenol
  • Aryl halide
  • Aryl chloride
  • Organohalogen compound
  • Organochloride
  • Organooxygen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • 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
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 ID154909
KEGG Compound IDC14381
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 ]