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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 15:47:28 UTC

Update Date

2021-09-26 23:11:04 UTC

HMDB ID

HMDB0255874

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-(o-Chlorophenyl)-2-(p-chlorophenyl)acetic acid

Description

2-(2-chlorophenyl)-2-(4-chlorophenyl)acetic acid 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 2-(2-chlorophenyl)-2-(4-chlorophenyl)acetic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-(o-chlorophenyl)-2-(p-chlorophenyl)acetic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-(o-Chlorophenyl)-2-(p-chlorophenyl)acetic acid 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

HMDB0255874
     RDKit          3D
2-(o-Chlorophenyl)-2-(p-chlorophenyl)acetic acid
 28 29  0  0  0  0  0  0  0  0999 V2000
   -0.6511   -2.3617   -2.4171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4318   -1.9364   -1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4681   -2.9254   -0.2629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1698   -0.5148   -0.9533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1761   -0.2374   -0.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7301    1.0465   -0.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9822    1.3027    0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7302    0.3210    0.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3229    0.6710    1.2712 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2056   -0.9461    0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9245   -1.1804    0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2559    0.1848   -0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0355    1.1602   -0.8865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0604    1.8154   -0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3587    1.5296    1.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6196    0.5898    1.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5788   -0.0733    1.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6828   -1.2573    1.9776 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1427   -3.6728   -0.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1346   -0.0259   -1.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1633    1.8197   -0.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4475    2.2917   -0.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7729   -1.7295    1.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5916   -2.1917    0.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8054    1.3878   -1.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6697    2.5704   -0.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1681    2.0410    1.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8138    0.3213    2.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 11  5  1  0
 17 12  1  0
  3 19  1  0
  4 20  1  0
  6 21  1  0
  7 22  1  0
 10 23  1  0
 11 24  1  0
 13 25  1  0
 14 26  1  0
 15 27  1  0
 16 28  1  0
M  END


  Mrv1652309112117472D          

 18 19  0  0  0  0            999 V2000
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -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
    2.8579   -1.6500    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    0.0000    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
    3.5724    1.2375    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
    4.2868    0.0000    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
    5.0013    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  4 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255874

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C(C1=CC=C(Cl)C=C1)C1=CC=CC=C1Cl

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

> <INCHI_KEY>
DHPZADPFGZNIIV-UHFFFAOYSA-N

> <FORMULA>
C14H10Cl2O2

> <MOLECULAR_WEIGHT>
281.13

> <EXACT_MASS>
280.005785

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
26.82944015342546

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-chlorophenyl)-2-(4-chlorophenyl)acetic acid

> <ALOGPS_LOGP>
4.45

> <JCHEM_LOGP>
4.495873709

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7551126630049922

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
71.64470000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.61e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-chlorophenyl)(4-chlorophenyl)acetic acid

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0255874
     RDKit          3D
2-(o-Chlorophenyl)-2-(p-chlorophenyl)acetic acid
 28 29  0  0  0  0  0  0  0  0999 V2000
   -0.6511   -2.3617   -2.4171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4318   -1.9364   -1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4681   -2.9254   -0.2629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1698   -0.5148   -0.9533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1761   -0.2374   -0.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7301    1.0465   -0.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9822    1.3027    0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7302    0.3210    0.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3229    0.6710    1.2712 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2056   -0.9461    0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9245   -1.1804    0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2559    0.1848   -0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0355    1.1602   -0.8865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0604    1.8154   -0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3587    1.5296    1.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6196    0.5898    1.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5788   -0.0733    1.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6828   -1.2573    1.9776 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1427   -3.6728   -0.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1346   -0.0259   -1.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1633    1.8197   -0.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4475    2.2917   -0.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7729   -1.7295    1.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5916   -2.1917    0.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8054    1.3878   -1.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6697    2.5704   -0.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1681    2.0410    1.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8138    0.3213    2.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 11  5  1  0
 17 12  1  0
  3 19  1  0
  4 20  1  0
  6 21  1  0
  7 22  1  0
 10 23  1  0
 11 24  1  0
 13 25  1  0
 14 26  1  0
 15 27  1  0
 16 28  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   14 Cl   UNK     0       9.336   2.310   0.000  0.00  0.00          Cl+0
HETATM   15  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   18 Cl   UNK     0       1.334  -2.310   0.000  0.00  0.00          Cl+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   18                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   15                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14   11                                                            
CONECT   15    7   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18    4                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

COMPND    HMDB0255874
HETATM    1  O1  UNL     1      -0.651  -2.362  -2.417  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.432  -1.936  -1.230  1.00  0.00           C  
HETATM    3  O2  UNL     1      -0.468  -2.925  -0.263  1.00  0.00           O  
HETATM    4  C2  UNL     1      -0.170  -0.515  -0.953  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.176  -0.237  -0.392  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.730   1.046  -0.496  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.982   1.303   0.011  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.730   0.321   0.632  1.00  0.00           C  
HETATM    9 CL1  UNL     1       5.323   0.671   1.271  1.00  0.00          CL  
HETATM   10  C7  UNL     1       3.206  -0.946   0.745  1.00  0.00           C  
HETATM   11  C8  UNL     1       1.925  -1.180   0.218  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.256   0.185  -0.249  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.035   1.160  -0.887  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.060   1.815  -0.242  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.359   1.530   1.072  1.00  0.00           C  
HETATM   16  C13 UNL     1      -2.620   0.590   1.712  1.00  0.00           C  
HETATM   17  C14 UNL     1      -1.579  -0.073   1.053  1.00  0.00           C  
HETATM   18 CL2  UNL     1      -0.683  -1.257   1.978  1.00  0.00          CL  
HETATM   19  H1  UNL     1      -1.143  -3.673  -0.248  1.00  0.00           H  
HETATM   20  H2  UNL     1      -0.135  -0.026  -1.992  1.00  0.00           H  
HETATM   21  H3  UNL     1       1.163   1.820  -0.975  1.00  0.00           H  
HETATM   22  H4  UNL     1       3.448   2.292  -0.051  1.00  0.00           H  
HETATM   23  H5  UNL     1       3.773  -1.730   1.227  1.00  0.00           H  
HETATM   24  H6  UNL     1       1.592  -2.192   0.337  1.00  0.00           H  
HETATM   25  H7  UNL     1      -1.805   1.388  -1.917  1.00  0.00           H  
HETATM   26  H8  UNL     1      -3.670   2.570  -0.722  1.00  0.00           H  
HETATM   27  H9  UNL     1      -4.168   2.041   1.595  1.00  0.00           H  
HETATM   28  H10 UNL     1      -2.814   0.321   2.762  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   19
CONECT    4    5   12   20
CONECT    5    6    6   11
CONECT    6    7   21
CONECT    7    8    8   22
CONECT    8    9   10
CONECT   10   11   11   23
CONECT   11   24
CONECT   12   13   13   17
CONECT   13   14   25
CONECT   14   15   15   26
CONECT   15   16   27
CONECT   16   17   17   28
CONECT   17   18
END

HMDB0255874
     RDKit          3D
2-(o-Chlorophenyl)-2-(p-chlorophenyl)acetic acid
 28 29  0  0  0  0  0  0  0  0999 V2000
   -0.6511   -2.3617   -2.4171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4318   -1.9364   -1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4681   -2.9254   -0.2629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1698   -0.5148   -0.9533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1761   -0.2374   -0.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7301    1.0465   -0.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9822    1.3027    0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7302    0.3210    0.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3229    0.6710    1.2712 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2056   -0.9461    0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9245   -1.1804    0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2559    0.1848   -0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0355    1.1602   -0.8865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0604    1.8154   -0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3587    1.5296    1.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6196    0.5898    1.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5788   -0.0733    1.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6828   -1.2573    1.9776 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1427   -3.6728   -0.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1346   -0.0259   -1.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1633    1.8197   -0.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4475    2.2917   -0.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7729   -1.7295    1.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5916   -2.1917    0.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8054    1.3878   -1.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6697    2.5704   -0.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1681    2.0410    1.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8138    0.3213    2.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 11  5  1  0
 17 12  1  0
  3 19  1  0
  4 20  1  0
  6 21  1  0
  7 22  1  0
 10 23  1  0
 11 24  1  0
 13 25  1  0
 14 26  1  0
 15 27  1  0
 16 28  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(2-Chlorophenyl)-2-(4-chlorophenyl)acetate	Generator
2-(O-Chlorophenyl)-2-(p-chlorophenyl)acetate	Generator
2,2-(2-Chlorophenyl-4'-chlorophenyl)acetic acid	MeSH

Chemical Formula

C₁₄H₁₀Cl₂O₂

Average Molecular Weight

281.13

Monoisotopic Molecular Weight

280.005785

IUPAC Name

2-(2-chlorophenyl)-2-(4-chlorophenyl)acetic acid

Traditional Name

(2-chlorophenyl)(4-chlorophenyl)acetic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C(C1=CC=C(Cl)C=C1)C1=CC=CC=C1Cl

InChI Identifier

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

InChI Key

DHPZADPFGZNIIV-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.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organochloride
Organic oxide
Organohalogen 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)

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	4.45	ALOGPS
logP	4.5	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	3.76	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	71.64 m³·mol⁻¹	ChemAxon
Polarizability	26.83 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	156.114	30932474
DeepCCS	[M-H]-	153.718	30932474
DeepCCS	[M-2H]-	186.732	30932474
DeepCCS	[M+Na]+	162.138	30932474
AllCCS	[M+H]+	158.1	32859911
AllCCS	[M+H-H2O]+	154.3	32859911
AllCCS	[M+NH4]+	161.6	32859911
AllCCS	[M+Na]+	162.6	32859911
AllCCS	[M-H]-	153.0	32859911
AllCCS	[M+Na-2H]-	152.5	32859911
AllCCS	[M+HCOO]-	152.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-(o-Chlorophenyl)-2-(p-chlorophenyl)acetic acid	OC(=O)C(C1=CC=C(Cl)C=C1)C1=CC=CC=C1Cl	3835.1	Standard polar	33892256
2-(o-Chlorophenyl)-2-(p-chlorophenyl)acetic acid	OC(=O)C(C1=CC=C(Cl)C=C1)C1=CC=CC=C1Cl	2202.5	Standard non polar	33892256
2-(o-Chlorophenyl)-2-(p-chlorophenyl)acetic acid	OC(=O)C(C1=CC=C(Cl)C=C1)C1=CC=CC=C1Cl	2161.6	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-(o-Chlorophenyl)-2-(p-chlorophenyl)acetic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-0190000000-b768fd056042b56f2d22	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(o-Chlorophenyl)-2-(p-chlorophenyl)acetic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(o-Chlorophenyl)-2-(p-chlorophenyl)acetic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(o-Chlorophenyl)-2-(p-chlorophenyl)acetic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	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

33694

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

36678

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-(o-Chlorophenyl)-2-(p-chlorophenyl)acetic acid (HMDB0255874)

MOL for HMDB0255874 (2-(o-Chlorophenyl)-2-(p-chlorophenyl)acetic acid)

3D MOL for HMDB0255874 (2-(o-Chlorophenyl)-2-(p-chlorophenyl)acetic acid)

3D SDF for HMDB0255874 (2-(o-Chlorophenyl)-2-(p-chlorophenyl)acetic acid)

3D-SDF for HMDB0255874 (2-(o-Chlorophenyl)-2-(p-chlorophenyl)acetic acid)

PDB for HMDB0255874 (2-(o-Chlorophenyl)-2-(p-chlorophenyl)acetic acid)

3D PDB for HMDB0255874 (2-(o-Chlorophenyl)-2-(p-chlorophenyl)acetic acid)

SMILES for HMDB0255874 (2-(o-Chlorophenyl)-2-(p-chlorophenyl)acetic acid)

INCHI for HMDB0255874 (2-(o-Chlorophenyl)-2-(p-chlorophenyl)acetic acid)

Structure for HMDB0255874 (2-(o-Chlorophenyl)-2-(p-chlorophenyl)acetic acid)

3D Structure for HMDB0255874 (2-(o-Chlorophenyl)-2-(p-chlorophenyl)acetic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra