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Showing metabocard for Diphenylacetylene (HMDB0251456)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 08:48:54 UTC
Update Date2021-09-26 23:03:28 UTC
HMDB IDHMDB0251456
Secondary Accession NumbersNone
Metabolite Identification
Common NameDiphenylacetylene
DescriptionDiphenylacetylene, also known as tolan, belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Based on a literature review a significant number of articles have been published on Diphenylacetylene. This compound has been identified in human blood as reported by (PMID: 31557052 ). Diphenylacetylene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Diphenylacetylene is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0251456 (Diphenylacetylene)

  Mrv1652309112110492D          

 14 15  0  0  0  0            999 V2000
    0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    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
    0.7145   -2.8875    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
    1.4289   -4.1250    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
    0.7145   -1.2375    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    0.0000    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    1.2375    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
    1.4289   -0.0000    0.0000 C   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
  4  7  1  0  0  0  0
  7  8  3  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
M  END
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3D MOL for HMDB0251456 (Diphenylacetylene)

HMDB0251456
     RDKit          3D
Diphenylacetylene
 24 25  0  0  0  0  0  0  0  0999 V2000
   -0.6250   -0.0570    0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5929   -0.0546    0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0334   -0.0271    0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7498   -0.2111    1.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1445   -0.1823    1.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    0.0269    0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1395    0.2099   -1.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7572    0.1804   -0.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0610   -0.0381    0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7729   -1.0364    0.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1608   -1.0038    0.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8123    0.0269    0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1266    1.0384   -0.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7586    0.9930   -0.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1881   -0.3747    2.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6928   -0.3277    2.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9381    0.0448    0.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7074    0.3733   -1.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2018    0.3247   -1.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2414   -1.8342    1.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7339   -1.7680    1.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8916    0.0685    0.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6157    1.8442   -0.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1970    1.7841   -0.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  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
  1  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  8  3  1  0
 14  9  1  0
  4 15  1  0
  5 16  1  0
  6 17  1  0
  7 18  1  0
  8 19  1  0
 10 20  1  0
 11 21  1  0
 12 22  1  0
 13 23  1  0
 14 24  1  0
M  END
Download

3D SDF for HMDB0251456 (Diphenylacetylene)

  Mrv1652309112110492D          

 14 15  0  0  0  0            999 V2000
    0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    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
    0.7145   -2.8875    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
    1.4289   -4.1250    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
    0.7145   -1.2375    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    0.0000    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    1.2375    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
    1.4289   -0.0000    0.0000 C   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
  4  7  1  0  0  0  0
  7  8  3  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251456

> <DATABASE_NAME>
hmdb

> <SMILES>
C1=CC=C(C=C1)C#CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H10/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-10H

> <INCHI_KEY>
JRXXLCKWQFKACW-UHFFFAOYSA-N

> <FORMULA>
C14H10

> <MOLECULAR_WEIGHT>
178.234

> <EXACT_MASS>
178.078250322

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
21.11451885156511

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2-phenylethynyl)benzene

> <ALOGPS_LOGP>
4.17

> <JCHEM_LOGP>
4.094315172666667

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
53.89460000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.33e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tolan

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0251456 (Diphenylacetylene)

HMDB0251456
     RDKit          3D
Diphenylacetylene
 24 25  0  0  0  0  0  0  0  0999 V2000
   -0.6250   -0.0570    0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5929   -0.0546    0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0334   -0.0271    0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7498   -0.2111    1.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1445   -0.1823    1.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    0.0269    0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1395    0.2099   -1.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7572    0.1804   -0.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0610   -0.0381    0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7729   -1.0364    0.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1608   -1.0038    0.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8123    0.0269    0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1266    1.0384   -0.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7586    0.9930   -0.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1881   -0.3747    2.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6928   -0.3277    2.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9381    0.0448    0.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7074    0.3733   -1.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2018    0.3247   -1.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2414   -1.8342    1.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7339   -1.7680    1.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8916    0.0685    0.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6157    1.8442   -0.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1970    1.7841   -0.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  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
  1  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  8  3  1  0
 14  9  1  0
  4 15  1  0
  5 16  1  0
  6 17  1  0
  7 18  1  0
  8 19  1  0
 10 20  1  0
 11 21  1  0
 12 22  1  0
 13 23  1  0
 14 24  1  0
M  END
Download

PDB for HMDB0251456 (Diphenylacetylene)

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       1.334  -8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END
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3D PDB for HMDB0251456 (Diphenylacetylene)

COMPND    HMDB0251456
HETATM    1  C1  UNL     1      -0.625  -0.057   0.186  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.593  -0.055   0.183  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.033  -0.027   0.175  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.750  -0.211   1.345  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.145  -0.182   1.324  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.851   0.027   0.157  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.139   0.210  -1.007  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.757   0.180  -0.980  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.061  -0.038   0.191  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.773  -1.036   0.823  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.161  -1.004   0.819  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.812   0.027   0.181  1.00  0.00           C  
HETATM   13  C13 UNL     1      -4.127   1.038  -0.459  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.759   0.993  -0.446  1.00  0.00           C  
HETATM   15  H1  UNL     1       2.188  -0.375   2.257  1.00  0.00           H  
HETATM   16  H2  UNL     1       4.693  -0.328   2.247  1.00  0.00           H  
HETATM   17  H3  UNL     1       5.938   0.045   0.168  1.00  0.00           H  
HETATM   18  H4  UNL     1       4.707   0.373  -1.917  1.00  0.00           H  
HETATM   19  H5  UNL     1       2.202   0.325  -1.897  1.00  0.00           H  
HETATM   20  H6  UNL     1      -2.241  -1.834   1.316  1.00  0.00           H  
HETATM   21  H7  UNL     1      -4.734  -1.768   1.303  1.00  0.00           H  
HETATM   22  H8  UNL     1      -5.892   0.068   0.168  1.00  0.00           H  
HETATM   23  H9  UNL     1      -4.616   1.844  -0.957  1.00  0.00           H  
HETATM   24  H10 UNL     1      -2.197   1.784  -0.947  1.00  0.00           H  
CONECT    1    2    2    2    9
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   15
CONECT    5    6    6   16
CONECT    6    7   17
CONECT    7    8    8   18
CONECT    8   19
CONECT    9   10   10   14
CONECT   10   11   20
CONECT   11   12   12   21
CONECT   12   13   22
CONECT   13   14   14   23
CONECT   14   24
END
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SMILES for HMDB0251456 (Diphenylacetylene)

C1=CC=C(C=C1)C#CC1=CC=CC=C1
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INCHI for HMDB0251456 (Diphenylacetylene)

InChI=1S/C14H10/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-10H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,2-DiphenylacetyleneChEBI
DiphenylethyneChEBI
TolanChEBI
TolaneChEBI
BiphenylacetyleneHMDB
Chemical FormulaC14H10
Average Molecular Weight178.234
Monoisotopic Molecular Weight178.078250322
IUPAC Name(2-phenylethynyl)benzene
Traditional Nametolan
CAS Registry NumberNot Available
SMILES
C1=CC=C(C=C1)C#CC1=CC=CC=C1
InChI Identifier
InChI=1S/C14H10/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-10H
InChI KeyJRXXLCKWQFKACW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • Aromatic hydrocarbon
  • Unsaturated hydrocarbon
  • Acetylene
  • Hydrocarbon
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP4.17ALOGPS
logP4.09ChemAxon
logS-4.4ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity53.89 m³·mol⁻¹ChemAxon
Polarizability21.11 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID9961
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDiphenylacetylene
METLIN IDNot Available
PubChem Compound10390
PDB IDNot Available
ChEBI ID51579
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]