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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:48:34 UTC

Update Date

2021-09-26 23:03:27 UTC

HMDB ID

HMDB0251450

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Diphenyl phthalate

Description

diphenyl phthalate belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone). diphenyl phthalate is an extremely weak basic (essentially neutral) compound (based on its pKa). The diphenyl ester of benzene-1,2-dicarboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Diphenyl phthalate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Diphenyl phthalate 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

HMDB0251450
     RDKit          3D
Diphenyl phthalate
 38 40  0  0  0  0  0  0  0  0999 V2000
   -1.0648   -0.6047    0.0286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4867    0.5229   -0.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8707    0.6007   -0.3865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7003   -0.5025   -0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1697   -0.7292    1.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9962   -1.7817    1.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3500   -2.6282    0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8969   -2.4269   -0.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0660   -1.3505   -1.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7018    1.7167   -0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4140    2.8802   -0.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7796    4.0719   -0.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5981    4.1331   -0.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3430    3.0262   -0.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6599    1.8152   -0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4854    0.6748   -0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1477   -0.4940    0.1932 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9018    0.8380    0.0549 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7446   -0.2232    0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0997   -0.5474    1.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9418   -1.6196    1.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4295   -2.3620    0.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0552   -2.0112   -0.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2113   -0.9425   -0.7238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8928   -0.0699    1.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3606   -1.9542    2.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0065   -3.4562    0.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1932   -3.1088   -1.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6962   -1.1681   -2.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4953    2.8260   -0.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3669    4.9479   -1.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1106    5.0895   -1.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4110    3.1208   -0.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7239    0.0259    2.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2127   -1.8635    2.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0793   -3.1836    0.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4164   -2.5680   -1.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9361   -0.6942   -1.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  2 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
  9  4  1  0
 15 10  1  0
 24 19  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
  8 28  1  0
  9 29  1  0
 11 30  1  0
 12 31  1  0
 13 32  1  0
 14 33  1  0
 20 34  1  0
 21 35  1  0
 22 36  1  0
 23 37  1  0
 24 38  1  0
M  END

  Mrv1572004221603102D          

 24 26  0  0  0  0            999 V2000
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    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
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  8  7  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  2  0  0  0  0
 15 10  1  0  0  0  0
 16 11  2  0  0  0  0
 16 12  1  0  0  0  0
 17 13  2  0  0  0  0
 18 14  2  0  0  0  0
 18 17  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  2  0  0  0  0
 22 20  2  0  0  0  0
 23 15  1  0  0  0  0
 23 19  1  0  0  0  0
 24 16  1  0  0  0  0
 24 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251450

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C(OC1=CC=CC=C1)C1=CC=CC=C1C(=O)OC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H14O4/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16/h1-14H

> <INCHI_KEY>
DWNAQMUDCDVSLT-UHFFFAOYSA-N

> <FORMULA>
C20H14O4

> <MOLECULAR_WEIGHT>
318.328

> <EXACT_MASS>
318.089208931

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
33.41995087989038

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2-diphenyl benzene-1,2-dicarboxylate

> <ALOGPS_LOGP>
4.28

> <JCHEM_LOGP>
5.296116641333334

> <ALOGPS_LOGS>
-5.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.7837350390140285

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
89.66379999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.35e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diphenyl phthalate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251450
     RDKit          3D
Diphenyl phthalate
 38 40  0  0  0  0  0  0  0  0999 V2000
   -1.0648   -0.6047    0.0286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4867    0.5229   -0.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8707    0.6007   -0.3865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7003   -0.5025   -0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1697   -0.7292    1.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9962   -1.7817    1.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3500   -2.6282    0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8969   -2.4269   -0.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0660   -1.3505   -1.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7018    1.7167   -0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4140    2.8802   -0.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7796    4.0719   -0.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5981    4.1331   -0.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3430    3.0262   -0.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6599    1.8152   -0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4854    0.6748   -0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1477   -0.4940    0.1932 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9018    0.8380    0.0549 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7446   -0.2232    0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0997   -0.5474    1.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9418   -1.6196    1.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4295   -2.3620    0.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0552   -2.0112   -0.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2113   -0.9425   -0.7238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8928   -0.0699    1.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3606   -1.9542    2.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0065   -3.4562    0.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1932   -3.1088   -1.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6962   -1.1681   -2.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4953    2.8260   -0.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3669    4.9479   -1.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1106    5.0895   -1.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4110    3.1208   -0.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7239    0.0259    2.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2127   -1.8635    2.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0793   -3.1836    0.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4164   -2.5680   -1.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9361   -0.6942   -1.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  2 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
  9  4  1  0
 15 10  1  0
 24 19  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
  8 28  1  0
  9 29  1  0
 11 30  1  0
 12 31  1  0
 13 32  1  0
 14 33  1  0
 20 34  1  0
 21 35  1  0
 22 36  1  0
 23 37  1  0
 24 38  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      13.337   9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.337  10.780   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  13.860   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  13.090   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.003  11.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  13.090   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.002   9.240   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       9.336  11.550   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.668   8.470   0.000  0.00  0.00           O+0
CONECT    1    3    4                                                       
CONECT    2    5    6                                                       
CONECT    3    1    9                                                       
CONECT    4    1   10                                                       
CONECT    5    2   11                                                       
CONECT    6    2   12                                                       
CONECT    7    8   13                                                       
CONECT    8    7   14                                                       
CONECT    9    3   15                                                       
CONECT   10    4   15                                                       
CONECT   11    5   16                                                       
CONECT   12    6   16                                                       
CONECT   13    7   17                                                       
CONECT   14    8   18                                                       
CONECT   15    9   10   23                                                  
CONECT   16   11   12   24                                                  
CONECT   17   13   18   19                                                  
CONECT   18   14   17   20                                                  
CONECT   19   17   21   23                                                  
CONECT   20   18   22   24                                                  
CONECT   21   19                                                            
CONECT   22   20                                                            
CONECT   23   15   19                                                       
CONECT   24   16   20                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0251450
HETATM    1  O1  UNL     1      -1.065  -0.605   0.029  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.487   0.523  -0.251  1.00  0.00           C  
HETATM    3  O2  UNL     1      -2.871   0.601  -0.387  1.00  0.00           O  
HETATM    4  C2  UNL     1      -3.700  -0.502  -0.219  1.00  0.00           C  
HETATM    5  C3  UNL     1      -4.170  -0.729   1.060  1.00  0.00           C  
HETATM    6  C4  UNL     1      -4.996  -1.782   1.366  1.00  0.00           C  
HETATM    7  C5  UNL     1      -5.350  -2.628   0.318  1.00  0.00           C  
HETATM    8  C6  UNL     1      -4.897  -2.427  -0.969  1.00  0.00           C  
HETATM    9  C7  UNL     1      -4.066  -1.351  -1.222  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.702   1.717  -0.443  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.414   2.880  -0.756  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.780   4.072  -0.959  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.598   4.133  -0.855  1.00  0.00           C  
HETATM   14  C12 UNL     1       1.343   3.026  -0.552  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.660   1.815  -0.348  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.485   0.675  -0.031  1.00  0.00           C  
HETATM   17  O3  UNL     1       1.148  -0.494   0.193  1.00  0.00           O  
HETATM   18  O4  UNL     1       2.902   0.838   0.055  1.00  0.00           O  
HETATM   19  C15 UNL     1       3.745  -0.223   0.356  1.00  0.00           C  
HETATM   20  C16 UNL     1       4.100  -0.547   1.647  1.00  0.00           C  
HETATM   21  C17 UNL     1       4.942  -1.620   1.835  1.00  0.00           C  
HETATM   22  C18 UNL     1       5.429  -2.362   0.794  1.00  0.00           C  
HETATM   23  C19 UNL     1       5.055  -2.011  -0.482  1.00  0.00           C  
HETATM   24  C20 UNL     1       4.211  -0.942  -0.724  1.00  0.00           C  
HETATM   25  H1  UNL     1      -3.893  -0.070   1.871  1.00  0.00           H  
HETATM   26  H2  UNL     1      -5.361  -1.954   2.370  1.00  0.00           H  
HETATM   27  H3  UNL     1      -6.006  -3.456   0.584  1.00  0.00           H  
HETATM   28  H4  UNL     1      -5.193  -3.109  -1.767  1.00  0.00           H  
HETATM   29  H5  UNL     1      -3.696  -1.168  -2.219  1.00  0.00           H  
HETATM   30  H6  UNL     1      -2.495   2.826  -0.836  1.00  0.00           H  
HETATM   31  H7  UNL     1      -1.367   4.948  -1.199  1.00  0.00           H  
HETATM   32  H8  UNL     1       1.111   5.090  -1.018  1.00  0.00           H  
HETATM   33  H9  UNL     1       2.411   3.121  -0.481  1.00  0.00           H  
HETATM   34  H10 UNL     1       3.724   0.026   2.461  1.00  0.00           H  
HETATM   35  H11 UNL     1       5.213  -1.863   2.853  1.00  0.00           H  
HETATM   36  H12 UNL     1       6.079  -3.184   0.994  1.00  0.00           H  
HETATM   37  H13 UNL     1       5.416  -2.568  -1.319  1.00  0.00           H  
HETATM   38  H14 UNL     1       3.936  -0.694  -1.753  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   10
CONECT    3    4
CONECT    4    5    5    9
CONECT    5    6   25
CONECT    6    7    7   26
CONECT    7    8   27
CONECT    8    9    9   28
CONECT    9   29
CONECT   10   11   11   15
CONECT   11   12   30
CONECT   12   13   13   31
CONECT   13   14   32
CONECT   14   15   15   33
CONECT   15   16
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   20   24
CONECT   20   21   34
CONECT   21   22   22   35
CONECT   22   23   36
CONECT   23   24   24   37
CONECT   24   38
END

HMDB0251450
     RDKit          3D
Diphenyl phthalate
 38 40  0  0  0  0  0  0  0  0999 V2000
   -1.0648   -0.6047    0.0286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4867    0.5229   -0.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8707    0.6007   -0.3865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7003   -0.5025   -0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1697   -0.7292    1.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9962   -1.7817    1.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3500   -2.6282    0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8969   -2.4269   -0.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0660   -1.3505   -1.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7018    1.7167   -0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4140    2.8802   -0.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7796    4.0719   -0.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5981    4.1331   -0.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3430    3.0262   -0.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6599    1.8152   -0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4854    0.6748   -0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1477   -0.4940    0.1932 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9018    0.8380    0.0549 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7446   -0.2232    0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0997   -0.5474    1.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9418   -1.6196    1.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4295   -2.3620    0.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0552   -2.0112   -0.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2113   -0.9425   -0.7238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8928   -0.0699    1.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3606   -1.9542    2.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0065   -3.4562    0.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1932   -3.1088   -1.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6962   -1.1681   -2.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4953    2.8260   -0.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3669    4.9479   -1.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1106    5.0895   -1.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4110    3.1208   -0.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7239    0.0259    2.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2127   -1.8635    2.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0793   -3.1836    0.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4164   -2.5680   -1.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9361   -0.6942   -1.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  2 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
  9  4  1  0
 15 10  1  0
 24 19  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
  8 28  1  0
  9 29  1  0
 11 30  1  0
 12 31  1  0
 13 32  1  0
 14 33  1  0
 20 34  1  0
 21 35  1  0
 22 36  1  0
 23 37  1  0
 24 38  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,2-Benzenedicarboxylic acid, 1,2-diphenyl ester	ChEBI
1,2-Benzenedicarboxylic acid, diphenyl ester	ChEBI
Diphenyl benzene-1,2-dicarboxylate	ChEBI
Phthalic acid, diphenyl ester	ChEBI
1,2-Benzenedicarboxylate, 1,2-diphenyl ester	Generator
1,2-Benzenedicarboxylate, diphenyl ester	Generator
Diphenyl benzene-1,2-dicarboxylic acid	Generator
Phthalate, diphenyl ester	Generator
Diphenyl phthalic acid	Generator

Chemical Formula

C₂₀H₁₄O₄

Average Molecular Weight

318.328

Monoisotopic Molecular Weight

318.089208931

IUPAC Name

1,2-diphenyl benzene-1,2-dicarboxylate

Traditional Name

diphenyl phthalate

CAS Registry Number

Not Available

SMILES

O=C(OC1=CC=CC=C1)C1=CC=CC=C1C(=O)OC1=CC=CC=C1

InChI Identifier

InChI=1S/C20H14O4/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16/h1-14H

InChI Key

DWNAQMUDCDVSLT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Depsides and depsidones

Sub Class

Not Available

Direct Parent

Depsides and depsidones

Alternative Parents

Substituents

Depside backbone
Benzoate ester
Phenol ester
Benzoic acid or derivatives
Phenoxy compound
Benzoyl
Monocyclic benzene moiety
Benzenoid
Dicarboxylic acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

diester (CHEBI:60819 )
phthalate ester (CHEBI:60819 )

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	4.28	ALOGPS
logP	5.3	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	89.66 m³·mol⁻¹	ChemAxon
Polarizability	33.42 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	172.076	30932474
DeepCCS	[M-H]-	169.718	30932474
DeepCCS	[M-2H]-	203.752	30932474
DeepCCS	[M+Na]+	178.986	30932474
AllCCS	[M+H]+	174.5	32859911
AllCCS	[M+H-H2O]+	171.1	32859911
AllCCS	[M+NH4]+	177.5	32859911
AllCCS	[M+Na]+	178.4	32859911
AllCCS	[M-H]-	174.5	32859911
AllCCS	[M+Na-2H]-	173.2	32859911
AllCCS	[M+HCOO]-	171.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Diphenyl phthalate	O=C(OC1=CC=CC=C1)C1=CC=CC=C1C(=O)OC1=CC=CC=C1	3770.0	Standard polar	33892256
Diphenyl phthalate	O=C(OC1=CC=CC=C1)C1=CC=CC=C1C(=O)OC1=CC=CC=C1	2535.5	Standard non polar	33892256
Diphenyl phthalate	O=C(OC1=CC=CC=C1)C1=CC=CC=C1C(=O)OC1=CC=CC=C1	2524.7	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 - Diphenyl phthalate GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-9780000000-376f01fa418f5362a981	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diphenyl phthalate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Diphenyl phthalate 90V, Positive-QTOF	splash10-0zi1-9400000000-8c5bec7f5d2913c90db0	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Diphenyl phthalate 75V, Positive-QTOF	splash10-0kbb-9500000000-0b685fbda10253cce8fb	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Diphenyl phthalate 15V, Positive-QTOF	splash10-004i-0090000000-f95f80aec6d625b88596	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Diphenyl phthalate 30V, Positive-QTOF	splash10-004i-0090000000-738ca2253a821cc2856d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Diphenyl phthalate 60V, Positive-QTOF	splash10-0kbb-9710000000-8048e58b7d047a02ef06	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Diphenyl phthalate 45V, Positive-QTOF	splash10-004i-4490000000-92b87aa71fafd60a7ebb	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diphenyl phthalate 10V, Positive-QTOF	splash10-014i-0039000000-590afa6ebf88b1f3d83c	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diphenyl phthalate 20V, Positive-QTOF	splash10-00or-2196000000-f3a7ab187f75cd5e28db	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diphenyl phthalate 40V, Positive-QTOF	splash10-001i-6920000000-7ce5704a9a882799e8e4	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diphenyl phthalate 10V, Negative-QTOF	splash10-014i-1009000000-8a5e97cda2112296eb6b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diphenyl phthalate 20V, Negative-QTOF	splash10-014i-3019000000-5285c43d4c47dc989c75	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diphenyl phthalate 40V, Negative-QTOF	splash10-0006-9100000000-7524f299a1351e224f53	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diphenyl phthalate 10V, Positive-QTOF	splash10-00or-0096000000-b04240508a44f4e570fb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diphenyl phthalate 20V, Positive-QTOF	splash10-004i-0590000000-2dfa566d85ca5460142e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diphenyl phthalate 40V, Positive-QTOF	splash10-0ar0-0980000000-93e23cc14892bcb17723	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diphenyl phthalate 10V, Negative-QTOF	splash10-00kf-9305000000-dc7fced3b7bdb54d85ca	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diphenyl phthalate 20V, Negative-QTOF	splash10-0006-9150000000-e6fe6facee4981434834	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diphenyl phthalate 40V, Negative-QTOF	splash10-0006-9180000000-6502517573ca03d641e9	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6778

PDB ID

Not Available

ChEBI ID

60819

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 Diphenyl phthalate (HMDB0251450)

MOL for HMDB0251450 (Diphenyl phthalate)

3D MOL for HMDB0251450 (Diphenyl phthalate)

3D SDF for HMDB0251450 (Diphenyl phthalate)

3D-SDF for HMDB0251450 (Diphenyl phthalate)

PDB for HMDB0251450 (Diphenyl phthalate)

3D PDB for HMDB0251450 (Diphenyl phthalate)

SMILES for HMDB0251450 (Diphenyl phthalate)

INCHI for HMDB0251450 (Diphenyl phthalate)

Structure for HMDB0251450 (Diphenyl phthalate)

3D Structure for HMDB0251450 (Diphenyl phthalate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra