Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:41:24 UTC

Update Date

2021-09-26 22:52:20 UTC

HMDB ID

HMDB0244537

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2,2',4,4'-Tetrahydroxybenzophenone

Description

2,2',4,4'-Tetrahydroxybenzophenone, also known as benzophenone-2, belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups. Based on a literature review very few articles have been published on 2,2',4,4'-Tetrahydroxybenzophenone. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,2',4,4'-tetrahydroxybenzophenone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,2',4,4'-Tetrahydroxybenzophenone 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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0244537
     RDKit          3D
2,2',4,4'-Tetrahydroxybenzophenone
 28 29  0  0  0  0  0  0  0  0999 V2000
   -0.3319   -2.2225    1.0777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1769   -1.1047    0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2831   -0.4182   -0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0186    0.4325   -1.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0642    0.9950   -1.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3658    0.7117   -1.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4188    1.2825   -2.2856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6597   -0.1067   -0.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5941   -0.6837    0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9258   -1.4957    1.2322 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1307   -0.4555    0.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2331    0.9291    0.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.5647    0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5490    0.7791    0.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7732    1.4266    0.9094 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5002   -0.5739    0.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2650   -1.2335    0.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2577   -2.5945    0.7620 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    0.6138   -1.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8593    1.6533   -2.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8327    2.1782   -2.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6864   -0.3469   -0.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3438   -1.9715    1.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3319    1.5354    0.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4966    2.6630    0.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6137    0.9057    1.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3978   -1.1950    0.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5638   -3.2680    0.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  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
 17 18  1  0
  9  3  1  0
 17 11  1  0
  4 19  1  0
  5 20  1  0
  7 21  1  0
  8 22  1  0
 10 23  1  0
 12 24  1  0
 13 25  1  0
 15 26  1  0
 16 27  1  0
 18 28  1  0
M  END

  Mrv1572004221604082D          

 18 19  0  0  0  0            999 V2000
   -1.4289    2.4750    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
   -0.7145    2.0625    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
   -0.7145    3.7125    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
   -1.4289    3.3000    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    2.4750    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
   -0.0000    3.3000    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  7  1  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  1  0  0  0  0
  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 11  9  2  0  0  0  0
 12  6  1  0  0  0  0
 12 10  2  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 18 13  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244537

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H10O5/c14-7-1-3-9(11(16)5-7)13(18)10-4-2-8(15)6-12(10)17/h1-6,14-17H

> <INCHI_KEY>
WXNRYSGJLQFHBR-UHFFFAOYSA-N

> <FORMULA>
C13H10O5

> <MOLECULAR_WEIGHT>
246.218

> <EXACT_MASS>
246.052823422

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
23.622190746657253

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2,4-dihydroxybenzoyl)benzene-1,3-diol

> <ALOGPS_LOGP>
2.08

> <JCHEM_LOGP>
3.5183375666666663

> <ALOGPS_LOGS>
-2.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.376366094211816

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.7518244804044745

> <JCHEM_PKA_STRONGEST_BASIC>
-6.634222072117379

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
64.5571

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2,4-dihydroxybenzoyl)benzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244537
     RDKit          3D
2,2',4,4'-Tetrahydroxybenzophenone
 28 29  0  0  0  0  0  0  0  0999 V2000
   -0.3319   -2.2225    1.0777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1769   -1.1047    0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2831   -0.4182   -0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0186    0.4325   -1.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0642    0.9950   -1.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3658    0.7117   -1.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4188    1.2825   -2.2856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6597   -0.1067   -0.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5941   -0.6837    0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9258   -1.4957    1.2322 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1307   -0.4555    0.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2331    0.9291    0.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.5647    0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5490    0.7791    0.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7732    1.4266    0.9094 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5002   -0.5739    0.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2650   -1.2335    0.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2577   -2.5945    0.7620 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    0.6138   -1.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8593    1.6533   -2.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8327    2.1782   -2.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6864   -0.3469   -0.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3438   -1.9715    1.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3319    1.5354    0.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4966    2.6630    0.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6137    0.9057    1.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3978   -1.1950    0.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5638   -3.2680    0.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  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
 17 18  1  0
  9  3  1  0
 17 11  1  0
  4 19  1  0
  5 20  1  0
  7 21  1  0
  8 22  1  0
 10 23  1  0
 12 24  1  0
 13 25  1  0
 15 26  1  0
 16 27  1  0
 18 28  1  0
M  END

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334   6.930   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      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   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   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.000   6.160   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   3.850   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -4.001   6.930   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
CONECT    1    3    7                                                       
CONECT    2    4    8                                                       
CONECT    3    1    9                                                       
CONECT    4    2   10                                                       
CONECT    5    7   11                                                       
CONECT    6    8   12                                                       
CONECT    7    1    5   14                                                  
CONECT    8    2    6   15                                                  
CONECT    9    3   11   13                                                  
CONECT   10    4   12   13                                                  
CONECT   11    5    9   16                                                  
CONECT   12    6   10   17                                                  
CONECT   13    9   10   18                                                  
CONECT   14    7                                                            
CONECT   15    8                                                            
CONECT   16   11                                                            
CONECT   17   12                                                            
CONECT   18   13                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

COMPND    HMDB0244537
HETATM    1  O1  UNL     1      -0.332  -2.223   1.078  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.177  -1.105   0.526  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.283  -0.418  -0.155  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.019   0.433  -1.238  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.064   0.995  -1.941  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.366   0.712  -1.571  1.00  0.00           C  
HETATM    7  O2  UNL     1      -4.419   1.282  -2.286  1.00  0.00           O  
HETATM    8  C6  UNL     1      -3.660  -0.107  -0.531  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.594  -0.684   0.193  1.00  0.00           C  
HETATM   10  O3  UNL     1      -2.926  -1.496   1.232  1.00  0.00           O  
HETATM   11  C8  UNL     1       1.131  -0.455   0.551  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.233   0.929   0.512  1.00  0.00           C  
HETATM   13  C10 UNL     1       2.447   1.565   0.630  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.549   0.779   0.790  1.00  0.00           C  
HETATM   15  O4  UNL     1       4.773   1.427   0.909  1.00  0.00           O  
HETATM   16  C12 UNL     1       3.500  -0.574   0.836  1.00  0.00           C  
HETATM   17  C13 UNL     1       2.265  -1.234   0.714  1.00  0.00           C  
HETATM   18  O5  UNL     1       2.258  -2.595   0.762  1.00  0.00           O  
HETATM   19  H1  UNL     1       0.001   0.614  -1.543  1.00  0.00           H  
HETATM   20  H2  UNL     1      -1.859   1.653  -2.777  1.00  0.00           H  
HETATM   21  H3  UNL     1      -4.833   2.178  -2.042  1.00  0.00           H  
HETATM   22  H4  UNL     1      -4.686  -0.347  -0.219  1.00  0.00           H  
HETATM   23  H5  UNL     1      -2.344  -1.972   1.861  1.00  0.00           H  
HETATM   24  H6  UNL     1       0.332   1.535   0.428  1.00  0.00           H  
HETATM   25  H7  UNL     1       2.497   2.663   0.594  1.00  0.00           H  
HETATM   26  H8  UNL     1       5.614   0.906   1.028  1.00  0.00           H  
HETATM   27  H9  UNL     1       4.398  -1.195   0.966  1.00  0.00           H  
HETATM   28  H10 UNL     1       1.564  -3.268   0.693  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   11
CONECT    3    4    4    9
CONECT    4    5   19
CONECT    5    6    6   20
CONECT    6    7    8
CONECT    7   21
CONECT    8    9    9   22
CONECT    9   10
CONECT   10   23
CONECT   11   12   12   17
CONECT   12   13   24
CONECT   13   14   14   25
CONECT   14   15   16
CONECT   15   26
CONECT   16   17   17   27
CONECT   17   18
CONECT   18   28
END

HMDB0244537
     RDKit          3D
2,2',4,4'-Tetrahydroxybenzophenone
 28 29  0  0  0  0  0  0  0  0999 V2000
   -0.3319   -2.2225    1.0777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1769   -1.1047    0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2831   -0.4182   -0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0186    0.4325   -1.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0642    0.9950   -1.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3658    0.7117   -1.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4188    1.2825   -2.2856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6597   -0.1067   -0.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5941   -0.6837    0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9258   -1.4957    1.2322 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1307   -0.4555    0.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2331    0.9291    0.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    1.5647    0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5490    0.7791    0.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7732    1.4266    0.9094 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5002   -0.5739    0.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2650   -1.2335    0.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2577   -2.5945    0.7620 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    0.6138   -1.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8593    1.6533   -2.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8327    2.1782   -2.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6864   -0.3469   -0.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3438   -1.9715    1.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3319    1.5354    0.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4966    2.6630    0.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6137    0.9057    1.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3978   -1.1950    0.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5638   -3.2680    0.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  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
 17 18  1  0
  9  3  1  0
 17 11  1  0
  4 19  1  0
  5 20  1  0
  7 21  1  0
  8 22  1  0
 10 23  1  0
 12 24  1  0
 13 25  1  0
 15 26  1  0
 16 27  1  0
 18 28  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,2',4,4'-Hydroxybenophenone	MeSH
Benzophenone-2	MeSH
2,2',4,4'-Tetrahydroxybenzophenone	MeSH

Chemical Formula

C₁₃H₁₀O₅

Average Molecular Weight

246.218

Monoisotopic Molecular Weight

246.052823422

IUPAC Name

4-(2,4-dihydroxybenzoyl)benzene-1,3-diol

Traditional Name

4-(2,4-dihydroxybenzoyl)benzene-1,3-diol

CAS Registry Number

Not Available

SMILES

OC1=CC(O)=C(C=C1)C(=O)C1=C(O)C=C(O)C=C1

InChI Identifier

InChI=1S/C13H10O5/c14-7-1-3-9(11(16)5-7)13(18)10-4-2-8(15)6-12(10)17/h1-6,14-17H

InChI Key

WXNRYSGJLQFHBR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzophenones

Direct Parent

Benzophenones

Alternative Parents

Substituents

Benzophenone
Aryl-phenylketone
Diphenylmethane
Benzoyl
Aryl ketone
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Vinylogous acid
Ketone
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.08	ALOGPS
logP	3.52	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	6.75	ChemAxon
pKa (Strongest Basic)	-6.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	64.56 m³·mol⁻¹	ChemAxon
Polarizability	23.62 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	161.862	30932474
DeepCCS	[M-H]-	159.504	30932474
DeepCCS	[M-2H]-	192.39	30932474
DeepCCS	[M+Na]+	167.955	30932474
AllCCS	[M+H]+	154.8	32859911
AllCCS	[M+H-H2O]+	150.8	32859911
AllCCS	[M+NH4]+	158.5	32859911
AllCCS	[M+Na]+	159.6	32859911
AllCCS	[M-H]-	153.4	32859911
AllCCS	[M+Na-2H]-	153.0	32859911
AllCCS	[M+HCOO]-	152.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,2',4,4'-Tetrahydroxybenzophenone	OC1=CC(O)=C(C=C1)C(=O)C1=C(O)C=C(O)C=C1	4122.6	Standard polar	33892256
2,2',4,4'-Tetrahydroxybenzophenone	OC1=CC(O)=C(C=C1)C(=O)C1=C(O)C=C(O)C=C1	2489.5	Standard non polar	33892256
2,2',4,4'-Tetrahydroxybenzophenone	OC1=CC(O)=C(C=C1)C(=O)C1=C(O)C=C(O)C=C1	2631.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2,2',4,4'-Tetrahydroxybenzophenone GC-MS (Non-derivatized) - 70eV, Positive	splash10-002k-2590000000-c04ab351a44fb8e3983e	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,2',4,4'-Tetrahydroxybenzophenone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,2',4,4'-Tetrahydroxybenzophenone GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,2',4,4'-Tetrahydroxybenzophenone GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,2',4,4'-Tetrahydroxybenzophenone GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,2',4,4'-Tetrahydroxybenzophenone GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,2',4,4'-Tetrahydroxybenzophenone GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,2',4,4'-Tetrahydroxybenzophenone GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,2',4,4'-Tetrahydroxybenzophenone GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,2',4,4'-Tetrahydroxybenzophenone GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,2',4,4'-Tetrahydroxybenzophenone GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,2',4,4'-Tetrahydroxybenzophenone GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,2',4,4'-Tetrahydroxybenzophenone GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,2',4,4'-Tetrahydroxybenzophenone GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,2',4,4'-Tetrahydroxybenzophenone GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,2',4,4'-Tetrahydroxybenzophenone GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,2',4,4'-Tetrahydroxybenzophenone GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,2',4,4'-Tetrahydroxybenzophenone GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,2',4,4'-Tetrahydroxybenzophenone GC-MS (TBDMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,2',4,4'-Tetrahydroxybenzophenone GC-MS (TBDMS_4_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2,2',4,4'-Tetrahydroxybenzophenone 30V, Negative-QTOF	splash10-052r-0900000000-d7611bad3aaa94232f08	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2,2',4,4'-Tetrahydroxybenzophenone 15V, Negative-QTOF	splash10-000j-0940000000-8302d0597e4328b3074d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2,2',4,4'-Tetrahydroxybenzophenone 20V, Negative-QTOF	splash10-0a4r-1900000000-0dc27da4ce29b1388cfd	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2,2',4,4'-Tetrahydroxybenzophenone 40V, Negative-QTOF	splash10-05mo-9400000000-8e77015101c10fd86acd	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2,2',4,4'-Tetrahydroxybenzophenone 20V, Positive-QTOF	splash10-000i-0900000000-ae0ca8968c8e4b2d8b7e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2,2',4,4'-Tetrahydroxybenzophenone 10V, Positive-QTOF	splash10-0f7a-0920000000-bf003c2827c6fa5dfd80	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2,2',4,4'-Tetrahydroxybenzophenone 40V, Positive-QTOF	splash10-001r-9500000000-e82c4c1a066e9339cb3e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2,2',4,4'-Tetrahydroxybenzophenone 10V, Negative-QTOF	splash10-000j-0940000000-fcca5e5029619a21fc6e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2,2',4,4'-Tetrahydroxybenzophenone 20V, Positive-QTOF	splash10-000i-0900000000-8f1113e14a4f4c573946	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2,2',4,4'-Tetrahydroxybenzophenone 75V, Negative-QTOF	splash10-0aou-9600000000-fe159621bfff94a35c38	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2,2',4,4'-Tetrahydroxybenzophenone 90V, Negative-QTOF	splash10-066u-9300000000-2e07ba68914de4bc9244	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2,2',4,4'-Tetrahydroxybenzophenone 40V, Positive-QTOF	splash10-05mo-9400000000-88c14febc09ad7ae2a4e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2,2',4,4'-Tetrahydroxybenzophenone 35V, Negative-QTOF	splash10-000j-0950000000-6a3fbdbaa7d6ebba08bf	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2,2',4,4'-Tetrahydroxybenzophenone 60V, Positive-QTOF	splash10-0a4l-5900000000-71fe21a0a377555698d3	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2,2',4,4'-Tetrahydroxybenzophenone 45V, Negative-QTOF	splash10-0a4r-2900000000-936a7e7ff2f420b0fee8	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2,2',4,4'-Tetrahydroxybenzophenone 60V, Negative-QTOF	splash10-0a4l-5900000000-107e1625502af6966ab6	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2',4,4'-Tetrahydroxybenzophenone 10V, Positive-QTOF	splash10-0002-0290000000-48edc7f53d51de541e2b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2',4,4'-Tetrahydroxybenzophenone 20V, Positive-QTOF	splash10-000i-0950000000-5ce176bc9c393e26238c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2',4,4'-Tetrahydroxybenzophenone 40V, Positive-QTOF	splash10-000i-7910000000-b9401f2325a2cbb18a3a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2',4,4'-Tetrahydroxybenzophenone 10V, Negative-QTOF	splash10-0002-0090000000-03c90cd82b468204907e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2',4,4'-Tetrahydroxybenzophenone 20V, Negative-QTOF	splash10-0002-0290000000-713f6400d9e0bd860691	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2',4,4'-Tetrahydroxybenzophenone 40V, Negative-QTOF	splash10-0a4i-5910000000-aa1144f076b0aa945936	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2',4,4'-Tetrahydroxybenzophenone 10V, Positive-QTOF	splash10-0002-0290000000-c586e71bdd4389dfd179	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2',4,4'-Tetrahydroxybenzophenone 20V, Positive-QTOF	splash10-052s-1930000000-7600d18c64bc64b18473	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2',4,4'-Tetrahydroxybenzophenone 40V, Positive-QTOF	splash10-05n0-9500000000-356e2898e34f9165ded9	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8253

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

8571

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]

Showing metabocard for 2,2',4,4'-Tetrahydroxybenzophenone (HMDB0244537)

MOL for HMDB0244537 (2,2',4,4'-Tetrahydroxybenzophenone)

3D MOL for HMDB0244537 (2,2',4,4'-Tetrahydroxybenzophenone)

3D SDF for HMDB0244537 (2,2',4,4'-Tetrahydroxybenzophenone)

3D-SDF for HMDB0244537 (2,2',4,4'-Tetrahydroxybenzophenone)

PDB for HMDB0244537 (2,2',4,4'-Tetrahydroxybenzophenone)

3D PDB for HMDB0244537 (2,2',4,4'-Tetrahydroxybenzophenone)

SMILES for HMDB0244537 (2,2',4,4'-Tetrahydroxybenzophenone)

INCHI for HMDB0244537 (2,2',4,4'-Tetrahydroxybenzophenone)

Structure for HMDB0244537 (2,2',4,4'-Tetrahydroxybenzophenone)

3D Structure for HMDB0244537 (2,2',4,4'-Tetrahydroxybenzophenone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra