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Showing metabocard for Bisphenol C (HMDB0249277)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 03:46:57 UTC
Update Date2021-09-26 23:00:01 UTC
HMDB IDHMDB0249277
Secondary Accession NumbersNone
Metabolite Identification
Common NameBisphenol C
Description4-[2,2-dichloro-1-(4-hydroxyphenyl)ethenyl]phenol, also known as dihydroxymethoxychlor olefin or 4,4'-(dichloroethenylidene)bis[phenol], belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Based on a literature review very few articles have been published on 4-[2,2-dichloro-1-(4-hydroxyphenyl)ethenyl]phenol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Bisphenol c is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Bisphenol C 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 HMDB0249277 (Bisphenol C)

  Mrv0541 05031418392D          

 18 19  0  0  0  0            999 V2000
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    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
   -2.8579   -2.4750    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
   -2.8579    0.8250    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   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    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
   -2.1434    1.2375    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
   -2.1434   -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
   -1.4289   -2.4750    0.0000 Cl  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
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 O   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
 13 10  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
M  END
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3D MOL for HMDB0249277 (Bisphenol C)

HMDB0249277
     RDKit          3D
Bisphenol C
 28 29  0  0  0  0  0  0  0  0999 V2000
   -4.5158   -2.2922   -0.5737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4448   -1.4108   -0.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6471   -1.2169   -1.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5673   -0.3351   -1.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3185    0.3039   -0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2071    1.1928    0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5016    2.4302    0.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8170    3.5185    0.7712 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1213    3.0318    0.6322 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1545    0.7072   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7666    0.0221   -1.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0906   -0.4438   -0.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8440   -0.2159    0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1584   -0.6600    0.2918 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    0.4752    1.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9712    0.9178    1.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1538    0.0876    0.8614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2125   -0.7705    0.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1324   -2.4713    0.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8383   -1.7300   -2.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9636   -0.1605   -2.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2027   -0.1711   -1.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5012   -0.9784   -1.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3220   -1.5644    0.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8698    0.6511    2.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5182    1.4491    1.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9849    0.5772    1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8673   -0.9435    1.6272 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
  4  5  2  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  6 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  5 17  1  0
 17 18  2  0
 18  2  1  0
 16 10  1  0
  1 19  1  0
  3 20  1  0
  4 21  1  0
 11 22  1  0
 12 23  1  0
 14 24  1  0
 15 25  1  0
 16 26  1  0
 17 27  1  0
 18 28  1  0
M  END
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3D SDF for HMDB0249277 (Bisphenol C)

  Mrv0541 05031418392D          

 18 19  0  0  0  0            999 V2000
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    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
   -2.8579   -2.4750    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
   -2.8579    0.8250    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   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    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
   -2.1434    1.2375    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
   -2.1434   -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
   -1.4289   -2.4750    0.0000 Cl  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
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 O   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
 13 10  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249277

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC=C(C=C1)C(=C(Cl)Cl)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H10Cl2O2/c15-14(16)13(9-1-5-11(17)6-2-9)10-3-7-12(18)8-4-10/h1-8,17-18H

> <INCHI_KEY>
OWEYKIWAZBBXJK-UHFFFAOYSA-N

> <FORMULA>
C14H10Cl2O2

> <MOLECULAR_WEIGHT>
281.134

> <EXACT_MASS>
280.005784978

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
27.058329134078924

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[2,2-dichloro-1-(4-hydroxyphenyl)ethenyl]phenol

> <ALOGPS_LOGP>
4.17

> <JCHEM_LOGP>
4.290344204666666

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.485063701024739

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.87694932869884

> <JCHEM_PKA_STRONGEST_BASIC>
-5.979854368160763

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
93.65840000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dihydroxymethoxychlor olefin

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0249277 (Bisphenol C)

HMDB0249277
     RDKit          3D
Bisphenol C
 28 29  0  0  0  0  0  0  0  0999 V2000
   -4.5158   -2.2922   -0.5737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4448   -1.4108   -0.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6471   -1.2169   -1.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5673   -0.3351   -1.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3185    0.3039   -0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2071    1.1928    0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5016    2.4302    0.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8170    3.5185    0.7712 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1213    3.0318    0.6322 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1545    0.7072   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7666    0.0221   -1.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0906   -0.4438   -0.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8440   -0.2159    0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1584   -0.6600    0.2918 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    0.4752    1.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9712    0.9178    1.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1538    0.0876    0.8614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2125   -0.7705    0.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1324   -2.4713    0.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8383   -1.7300   -2.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9636   -0.1605   -2.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2027   -0.1711   -1.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5012   -0.9784   -1.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3220   -1.5644    0.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8698    0.6511    2.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5182    1.4491    1.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9849    0.5772    1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8673   -0.9435    1.6272 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
  4  5  2  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  6 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  5 17  1  0
 17 18  2  0
 18  2  1  0
 16 10  1  0
  1 19  1  0
  3 20  1  0
  4 21  1  0
 11 22  1  0
 12 23  1  0
 14 24  1  0
 15 25  1  0
 16 26  1  0
 17 27  1  0
 18 28  1  0
M  END
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PDB for HMDB0249277 (Bisphenol C)

HEADER    PROTEIN                                 03-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   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   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15 Cl   UNK     0       0.000   0.000   0.000  0.00  0.00          Cl+0
HETATM   16 Cl   UNK     0       0.000   0.000   0.000  0.00  0.00          Cl+0
HETATM   17  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+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   13                                                  
CONECT   11    5    6   17                                                  
CONECT   12    7    8   18                                                  
CONECT   13    9   10   14                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   11                                                            
CONECT   18   12                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END
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3D PDB for HMDB0249277 (Bisphenol C)

COMPND    HMDB0249277
HETATM    1  O1  UNL     1      -4.516  -2.292  -0.574  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.445  -1.411  -0.442  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.647  -1.217  -1.546  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.567  -0.335  -1.428  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.318   0.304  -0.258  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.207   1.193   0.028  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.502   2.430   0.427  1.00  0.00           C  
HETATM    8 CL1  UNL     1       0.817   3.518   0.771  1.00  0.00          CL  
HETATM    9 CL2  UNL     1      -2.121   3.032   0.632  1.00  0.00          CL  
HETATM   10  C7  UNL     1       1.155   0.707  -0.004  1.00  0.00           C  
HETATM   11  C8  UNL     1       1.767   0.022  -1.007  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.091  -0.444  -0.938  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.844  -0.216   0.186  1.00  0.00           C  
HETATM   14  O2  UNL     1       5.158  -0.660   0.292  1.00  0.00           O  
HETATM   15  C11 UNL     1       3.260   0.475   1.225  1.00  0.00           C  
HETATM   16  C12 UNL     1       1.971   0.918   1.135  1.00  0.00           C  
HETATM   17  C13 UNL     1      -2.154   0.088   0.861  1.00  0.00           C  
HETATM   18  C14 UNL     1      -3.213  -0.770   0.758  1.00  0.00           C  
HETATM   19  H1  UNL     1      -5.132  -2.471   0.197  1.00  0.00           H  
HETATM   20  H2  UNL     1      -2.838  -1.730  -2.489  1.00  0.00           H  
HETATM   21  H3  UNL     1      -0.964  -0.160  -2.287  1.00  0.00           H  
HETATM   22  H4  UNL     1       1.203  -0.171  -1.926  1.00  0.00           H  
HETATM   23  H5  UNL     1       3.501  -0.978  -1.777  1.00  0.00           H  
HETATM   24  H6  UNL     1       5.322  -1.564   0.670  1.00  0.00           H  
HETATM   25  H7  UNL     1       3.870   0.651   2.116  1.00  0.00           H  
HETATM   26  H8  UNL     1       1.518   1.449   1.964  1.00  0.00           H  
HETATM   27  H9  UNL     1      -1.985   0.577   1.788  1.00  0.00           H  
HETATM   28  H10 UNL     1      -3.867  -0.943   1.627  1.00  0.00           H  
CONECT    1    2   19
CONECT    2    3    3   18
CONECT    3    4   20
CONECT    4    5    5   21
CONECT    5    6   17
CONECT    6    7    7   10
CONECT    7    8    9
CONECT   10   11   11   16
CONECT   11   12   22
CONECT   12   13   13   23
CONECT   13   14   15
CONECT   14   24
CONECT   15   16   16   25
CONECT   16   26
CONECT   17   18   18   27
CONECT   18   28
END
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SMILES for HMDB0249277 (Bisphenol C)

OC1=CC=C(C=C1)C(=C(Cl)Cl)C1=CC=C(O)C=C1
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INCHI for HMDB0249277 (Bisphenol C)

InChI=1S/C14H10Cl2O2/c15-14(16)13(9-1-5-11(17)6-2-9)10-3-7-12(18)8-4-10/h1-8,17-18H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Dihydroxymethoxychlor olefinKegg
4,4'-(Dichloroethenylidene)bis[phenol]Kegg
Chemical FormulaC14H10Cl2O2
Average Molecular Weight281.134
Monoisotopic Molecular Weight280.005784978
IUPAC Name4-[2,2-dichloro-1-(4-hydroxyphenyl)ethenyl]phenol
Traditional Namedihydroxymethoxychlor olefin
CAS Registry NumberNot Available
SMILES
OC1=CC=C(C=C1)C(=C(Cl)Cl)C1=CC=C(O)C=C1
InChI Identifier
InChI=1S/C14H10Cl2O2/c15-14(16)13(9-1-5-11(17)6-2-9)10-3-7-12(18)8-4-10/h1-8,17-18H
InChI KeyOWEYKIWAZBBXJK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassDiphenylmethanes
Direct ParentDiphenylmethanes
Alternative Parents
Substituents
  • Diphenylmethane
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Ketene acetal or derivatives
  • Chloroalkene
  • Haloalkene
  • Vinyl halide
  • Vinyl chloride
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organochloride
  • Organohalogen 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
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 ID76387
KEGG Compound IDC14238
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 ]