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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:18:49 UTC

Update Date

2021-09-26 23:11:27 UTC

HMDB ID

HMDB0256056

Secondary Accession Numbers

None

Metabolite Identification

Common Name

p-Terphenyl

Description

1,4-diphenylbenzene, also known as 1,1':4',1''-terphenyl or 4-phenylbiphenyl, belongs to the class of organic compounds known as p-terphenyls. These are terphenyls with a structure containing the 1,4-diphenylbenzene skeleton. Based on a literature review very few articles have been published on 1,4-diphenylbenzene. This compound has been identified in human blood as reported by (PMID: 31557052 ). P-terphenyl is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically p-Terphenyl 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

HMDB0256056
     RDKit          3D
p-Terphenyl
 32 34  0  0  0  0  0  0  0  0999 V2000
   -5.5808    0.9132   -0.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9681    0.9469    0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6039    0.7249    0.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8046    0.4623   -0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3781    0.2371   -0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6290    0.8545    0.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7216    0.6494    0.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3768   -0.2230    0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8003   -0.4727    0.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3554   -1.6945   -0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7192   -1.9182    0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5448   -0.9130    0.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9948    0.3100    0.8983 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6353    0.5425    0.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6599   -0.8644   -0.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6988   -0.6396   -1.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4328    0.4305   -1.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7842    0.6512   -1.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6576    1.0869   -0.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5793    1.1504    1.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1147    0.7498    1.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1234    1.5425    1.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2814    1.1636    1.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7748   -2.5300   -0.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1609   -2.8750   -0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6001   -1.0824    0.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6423    1.1239    1.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2820    1.5287    1.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1499   -1.5525   -1.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2284   -1.1597   -1.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8273    0.2272   -2.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2885    0.6295   -2.6916 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
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  8 15  1  0
 15 16  2  0
  4 17  1  0
 17 18  2  0
 18  1  1  0
 16  5  1  0
 14  9  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  6 22  1  0
  7 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 15 29  1  0
 16 30  1  0
 17 31  1  0
 18 32  1  0
M  END


  Mrv1572004191602192D          

 18 20  0  0  0  0            999 V2000
    2.8579    4.9500    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    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    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   -0.4125    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
    2.1434    2.0625    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
    2.1434    1.2375    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    3.3000    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    2.4750    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  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
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 13 11  1  0  0  0  0
 14 12  2  0  0  0  0
 15  7  2  0  0  0  0
 15  8  1  0  0  0  0
 16  9  2  0  0  0  0
 16 10  1  0  0  0  0
 17 11  2  0  0  0  0
 17 12  1  0  0  0  0
 17 15  1  0  0  0  0
 18 13  2  0  0  0  0
 18 14  1  0  0  0  0
 18 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256056

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H14/c1-3-7-15(8-4-1)17-11-13-18(14-12-17)16-9-5-2-6-10-16/h1-14H

> <INCHI_KEY>
XJKSTNDFUHDPQJ-UHFFFAOYSA-N

> <FORMULA>
C18H14

> <MOLECULAR_WEIGHT>
230.31

> <EXACT_MASS>
230.109550451

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
27.556894466721523

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-phenyl-1,1'-biphenyl

> <ALOGPS_LOGP>
5.70

> <JCHEM_LOGP>
5.26769654

> <ALOGPS_LOGS>
-6.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
76.3304

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.15e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-phenyl-1,1'-biphenyl

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0256056
     RDKit          3D
p-Terphenyl
 32 34  0  0  0  0  0  0  0  0999 V2000
   -5.5808    0.9132   -0.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9681    0.9469    0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6039    0.7249    0.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8046    0.4623   -0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3781    0.2371   -0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6290    0.8545    0.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7216    0.6494    0.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3768   -0.2230    0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8003   -0.4727    0.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3554   -1.6945   -0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7192   -1.9182    0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5448   -0.9130    0.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9948    0.3100    0.8983 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6353    0.5425    0.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6599   -0.8644   -0.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6988   -0.6396   -1.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4328    0.4305   -1.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7842    0.6512   -1.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6576    1.0869   -0.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5793    1.1504    1.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1147    0.7498    1.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1234    1.5425    1.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2814    1.1636    1.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7748   -2.5300   -0.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1609   -2.8750   -0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6001   -1.0824    0.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6423    1.1239    1.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2820    1.5287    1.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1499   -1.5525   -1.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2284   -1.1597   -1.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8273    0.2272   -2.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2885    0.6295   -2.6916 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
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  8 15  1  0
 15 16  2  0
  4 17  1  0
 17 18  2  0
 18  1  1  0
 16  5  1  0
 14  9  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  6 22  1  0
  7 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 15 29  1  0
 16 30  1  0
 17 31  1  0
 18 32  1  0
M  END

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
CONECT    1    3    4                                                       
CONECT    2    5    6                                                       
CONECT    3    1    7                                                       
CONECT    4    1    8                                                       
CONECT    5    2    9                                                       
CONECT    6    2   10                                                       
CONECT    7    3   15                                                       
CONECT    8    4   15                                                       
CONECT    9    5   16                                                       
CONECT   10    6   16                                                       
CONECT   11   13   17                                                       
CONECT   12   14   17                                                       
CONECT   13   11   18                                                       
CONECT   14   12   18                                                       
CONECT   15    7    8   17                                                  
CONECT   16    9   10   18                                                  
CONECT   17   11   12   15                                                  
CONECT   18   13   14   16                                                  
MASTER        0    0    0    0    0    0    0    0   18    0   40    0
END

COMPND    HMDB0256056
HETATM    1  C1  UNL     1      -5.581   0.913  -0.621  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.968   0.947   0.614  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.604   0.725   0.744  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.805   0.462  -0.347  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.378   0.237  -0.179  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.629   0.854   0.799  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.722   0.649   0.986  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.377  -0.223   0.153  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.800  -0.473   0.300  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.355  -1.694  -0.008  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.719  -1.918   0.134  1.00  0.00           C  
HETATM   12  C12 UNL     1       5.545  -0.913   0.590  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.995   0.310   0.898  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.635   0.543   0.760  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.660  -0.864  -0.843  1.00  0.00           C  
HETATM   16  C16 UNL     1      -0.699  -0.640  -1.010  1.00  0.00           C  
HETATM   17  C17 UNL     1      -3.433   0.431  -1.588  1.00  0.00           C  
HETATM   18  C18 UNL     1      -4.784   0.651  -1.713  1.00  0.00           C  
HETATM   19  H1  UNL     1      -6.658   1.087  -0.737  1.00  0.00           H  
HETATM   20  H2  UNL     1      -5.579   1.150   1.478  1.00  0.00           H  
HETATM   21  H3  UNL     1      -3.115   0.750   1.709  1.00  0.00           H  
HETATM   22  H4  UNL     1      -1.123   1.543   1.462  1.00  0.00           H  
HETATM   23  H5  UNL     1       1.281   1.164   1.781  1.00  0.00           H  
HETATM   24  H6  UNL     1       2.775  -2.530  -0.372  1.00  0.00           H  
HETATM   25  H7  UNL     1       5.161  -2.875  -0.106  1.00  0.00           H  
HETATM   26  H8  UNL     1       6.600  -1.082   0.701  1.00  0.00           H  
HETATM   27  H9  UNL     1       5.642   1.124   1.263  1.00  0.00           H  
HETATM   28  H10 UNL     1       3.282   1.529   1.024  1.00  0.00           H  
HETATM   29  H11 UNL     1       1.150  -1.553  -1.505  1.00  0.00           H  
HETATM   30  H12 UNL     1      -1.228  -1.160  -1.801  1.00  0.00           H  
HETATM   31  H13 UNL     1      -2.827   0.227  -2.457  1.00  0.00           H  
HETATM   32  H14 UNL     1      -5.288   0.630  -2.692  1.00  0.00           H  
CONECT    1    2    2   18   19
CONECT    2    3   20
CONECT    3    4    4   21
CONECT    4    5   17
CONECT    5    6    6   16
CONECT    6    7   22
CONECT    7    8    8   23
CONECT    8    9   15
CONECT    9   10   10   14
CONECT   10   11   24
CONECT   11   12   12   25
CONECT   12   13   26
CONECT   13   14   14   27
CONECT   14   28
CONECT   15   16   16   29
CONECT   16   30
CONECT   17   18   18   31
CONECT   18   32
END

HMDB0256056
     RDKit          3D
p-Terphenyl
 32 34  0  0  0  0  0  0  0  0999 V2000
   -5.5808    0.9132   -0.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9681    0.9469    0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6039    0.7249    0.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8046    0.4623   -0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3781    0.2371   -0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6290    0.8545    0.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7216    0.6494    0.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3768   -0.2230    0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8003   -0.4727    0.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3554   -1.6945   -0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7192   -1.9182    0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5448   -0.9130    0.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9948    0.3100    0.8983 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6353    0.5425    0.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6599   -0.8644   -0.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6988   -0.6396   -1.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4328    0.4305   -1.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7842    0.6512   -1.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6576    1.0869   -0.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5793    1.1504    1.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1147    0.7498    1.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1234    1.5425    1.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2814    1.1636    1.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7748   -2.5300   -0.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1609   -2.8750   -0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6001   -1.0824    0.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6423    1.1239    1.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2820    1.5287    1.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1499   -1.5525   -1.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2284   -1.1597   -1.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8273    0.2272   -2.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2885    0.6295   -2.6916 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
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  8 15  1  0
 15 16  2  0
  4 17  1  0
 17 18  2  0
 18  1  1  0
 16  5  1  0
 14  9  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  6 22  1  0
  7 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 15 29  1  0
 16 30  1  0
 17 31  1  0
 18 32  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,1':4',1''-Terphenyl	ChEBI
4-Phenylbiphenyl	ChEBI
p-Diphenylbenzene	ChEBI
p-Terphenyl	ChEBI
p-Triphenyl	ChEBI
PTP	ChEBI
Santowax p	ChEBI
Trospium spiroalcohol	MeSH
3-Hydroxynortropane-8-spiro-1'-pyrrolidinium	MeSH

Chemical Formula

C₁₈H₁₄

Average Molecular Weight

230.31

Monoisotopic Molecular Weight

230.109550451

IUPAC Name

4-phenyl-1,1'-biphenyl

Traditional Name

4-phenyl-1,1'-biphenyl

CAS Registry Number

Not Available

SMILES

C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C18H14/c1-3-7-15(8-4-1)17-11-13-18(14-12-17)16-9-5-2-6-10-16/h1-14H

InChI Key

XJKSTNDFUHDPQJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as p-terphenyls. These are terphenyls with a structure containing the 1,4-diphenylbenzene skeleton.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Terphenyls

Direct Parent

P-terphenyls

Alternative Parents

Substituents

Para-terphenyl
Biphenyl
Aromatic hydrocarbon
Unsaturated hydrocarbon
Hydrocarbon
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

para-terphenyl (CHEBI:52242 )

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	5.7	ALOGPS
logP	5.27	ChemAxon
logS	-6	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	76.33 m³·mol⁻¹	ChemAxon
Polarizability	27.56 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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]+	161.168	30932474
DeepCCS	[M-H]-	158.81	30932474
DeepCCS	[M-2H]-	191.697	30932474
DeepCCS	[M+Na]+	167.261	30932474
AllCCS	[M+H]+	154.4	32859911
AllCCS	[M+H-H2O]+	150.1	32859911
AllCCS	[M+NH4]+	158.3	32859911
AllCCS	[M+Na]+	159.5	32859911
AllCCS	[M-H]-	156.0	32859911
AllCCS	[M+Na-2H]-	155.0	32859911
AllCCS	[M+HCOO]-	154.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
p-Terphenyl	C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CC=CC=C1	3068.6	Standard polar	33892256
p-Terphenyl	C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CC=CC=C1	2170.7	Standard non polar	33892256
p-Terphenyl	C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CC=CC=C1	2187.0	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 - p-Terphenyl GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-1290000000-8b9d091849a842d523de	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - p-Terphenyl 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Terphenyl 10V, Negative-QTOF	splash10-004i-0090000000-f141b94bc7c7293b36d3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Terphenyl 20V, Negative-QTOF	splash10-004i-0090000000-f141b94bc7c7293b36d3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Terphenyl 40V, Negative-QTOF	splash10-004i-0190000000-7c09efd03966534b713d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Terphenyl 10V, Positive-QTOF	splash10-001i-0090000000-cd450b2a51d991f9a336	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Terphenyl 20V, Positive-QTOF	splash10-001i-0090000000-b9c22e39651141894037	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Terphenyl 40V, Positive-QTOF	splash10-0uyi-3590000000-f2962f46f38fb8e47e93	2016-08-01	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

6848

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Terphenyl

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

52242

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 p-Terphenyl (HMDB0256056)

MOL for HMDB0256056 (p-Terphenyl)

3D MOL for HMDB0256056 (p-Terphenyl)

3D SDF for HMDB0256056 (p-Terphenyl)

3D-SDF for HMDB0256056 (p-Terphenyl)

PDB for HMDB0256056 (p-Terphenyl)

3D PDB for HMDB0256056 (p-Terphenyl)

SMILES for HMDB0256056 (p-Terphenyl)

INCHI for HMDB0256056 (p-Terphenyl)

Structure for HMDB0256056 (p-Terphenyl)

3D Structure for HMDB0256056 (p-Terphenyl)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra