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Showing metabocard for Diphenylmethane (HMDB0251459)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 08:49:05 UTC
Update Date2021-09-26 23:03:28 UTC
HMDB IDHMDB0251459
Secondary Accession NumbersNone
Metabolite Identification
Common NameDiphenylmethane
Descriptiondiphenylmethane, also known as benzylbenzene or ditan, 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. diphenylmethane is possibly neutral. A diarylmethane that is methane substituted by two phenyl groups. This compound has been identified in human blood as reported by (PMID: 31557052 ). Diphenylmethane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Diphenylmethane 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 HMDB0251459 (Diphenylmethane)

  Mrv1572004191601222D          

 13 14  0  0  0  0            999 V2000
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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
   -0.7145    2.0625    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  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
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
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3D MOL for HMDB0251459 (Diphenylmethane)

HMDB0251459
     RDKit          3D
Diphenylmethane
 25 26  0  0  0  0  0  0  0  0999 V2000
    3.4891    1.0347   -0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0077   -0.0984   -0.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9151   -0.7908   -0.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2639   -0.3440    0.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0866   -1.0918    1.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1836   -0.6114    0.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7010   -1.1430   -0.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8848   -0.6979   -1.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5712    0.3089   -0.5621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0688    0.8504    0.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8842    0.3955    1.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7288    0.7868    1.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8276    1.4783    0.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3424    1.5555   -0.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4970   -0.4790   -1.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5717   -1.6886   -1.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2333   -2.1778    0.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0043   -1.0006    2.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1531   -1.9304   -1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3113   -1.0883   -2.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5010    0.6756   -0.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6070    1.6391    1.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5526    0.8611    2.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2569    1.1919    2.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1942    2.3641    1.2658 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  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  2  0
 13  1  1  0
 11  6  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  5 17  1  0
  5 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
 13 25  1  0
M  END
Download

3D SDF for HMDB0251459 (Diphenylmethane)

  Mrv1572004191601222D          

 13 14  0  0  0  0            999 V2000
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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
   -0.7145    2.0625    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  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
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251459

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H12/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13/h1-10H,11H2

> <INCHI_KEY>
CZZYITDELCSZES-UHFFFAOYSA-N

> <FORMULA>
C13H12

> <MOLECULAR_WEIGHT>
168.239

> <EXACT_MASS>
168.093900386

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
19.481548258405475

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzylbenzene

> <ALOGPS_LOGP>
4.33

> <JCHEM_LOGP>
4.065039842999999

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
55.79520000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.06e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diphenylmethane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0251459 (Diphenylmethane)

HMDB0251459
     RDKit          3D
Diphenylmethane
 25 26  0  0  0  0  0  0  0  0999 V2000
    3.4891    1.0347   -0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0077   -0.0984   -0.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9151   -0.7908   -0.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2639   -0.3440    0.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0866   -1.0918    1.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1836   -0.6114    0.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7010   -1.1430   -0.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8848   -0.6979   -1.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5712    0.3089   -0.5621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0688    0.8504    0.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8842    0.3955    1.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7288    0.7868    1.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8276    1.4783    0.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3424    1.5555   -0.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4970   -0.4790   -1.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5717   -1.6886   -1.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2333   -2.1778    0.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0043   -1.0006    2.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1531   -1.9304   -1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3113   -1.0883   -2.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5010    0.6756   -0.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6070    1.6391    1.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5526    0.8611    2.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2569    1.1919    2.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1942    2.3641    1.2658 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  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  2  0
 13  1  1  0
 11  6  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  5 17  1  0
  5 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
 13 25  1  0
M  END
Download

PDB for HMDB0251459 (Diphenylmethane)

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      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   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      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   2.310   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   12                                                       
CONECT    8    4   12                                                       
CONECT    9    5   13                                                       
CONECT   10    6   13                                                       
CONECT   11   12   13                                                       
CONECT   12    7    8   11                                                  
CONECT   13    9   10   11                                                  
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END
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3D PDB for HMDB0251459 (Diphenylmethane)

COMPND    HMDB0251459
HETATM    1  C1  UNL     1       3.489   1.035  -0.358  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.008  -0.098  -0.973  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.915  -0.791  -0.513  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.264  -0.344   0.611  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.087  -1.092   1.106  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.184  -0.611   0.519  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.701  -1.143  -0.661  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.885  -0.698  -1.212  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.571   0.309  -0.562  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.069   0.850   0.617  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.884   0.396   1.155  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.729   0.787   1.242  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.828   1.478   0.774  1.00  0.00           C  
HETATM   14  H1  UNL     1       4.342   1.556  -0.737  1.00  0.00           H  
HETATM   15  H2  UNL     1       3.497  -0.479  -1.863  1.00  0.00           H  
HETATM   16  H3  UNL     1       1.572  -1.689  -1.041  1.00  0.00           H  
HETATM   17  H4  UNL     1       0.233  -2.178   0.847  1.00  0.00           H  
HETATM   18  H5  UNL     1       0.004  -1.001   2.223  1.00  0.00           H  
HETATM   19  H6  UNL     1      -1.153  -1.930  -1.159  1.00  0.00           H  
HETATM   20  H7  UNL     1      -3.311  -1.088  -2.123  1.00  0.00           H  
HETATM   21  H8  UNL     1      -4.501   0.676  -0.973  1.00  0.00           H  
HETATM   22  H9  UNL     1      -3.607   1.639   1.125  1.00  0.00           H  
HETATM   23  H10 UNL     1      -1.553   0.861   2.074  1.00  0.00           H  
HETATM   24  H11 UNL     1       1.257   1.192   2.138  1.00  0.00           H  
HETATM   25  H12 UNL     1       3.194   2.364   1.266  1.00  0.00           H  
CONECT    1    2    2   13   14
CONECT    2    3   15
CONECT    3    4    4   16
CONECT    4    5   12
CONECT    5    6   17   18
CONECT    6    7    7   11
CONECT    7    8   19
CONECT    8    9    9   20
CONECT    9   10   21
CONECT   10   11   11   22
CONECT   11   23
CONECT   12   13   13   24
CONECT   13   25
END
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SMILES for HMDB0251459 (Diphenylmethane)

C(C1=CC=CC=C1)C1=CC=CC=C1
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INCHI for HMDB0251459 (Diphenylmethane)

InChI=1S/C13H12/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13/h1-10H,11H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(Phenylmethyl)benzeneChEBI
1,1'-Dimethylenebis(benzene)ChEBI
1,1'-MethylenebisbenzeneChEBI
alpha-PhenyltolueneChEBI
BenzylbenzeneChEBI
DiphenylmethanChEBI
DitanChEBI
a-PhenyltolueneGenerator
Α-phenyltolueneGenerator
DiphenylmethaneMeSH
Chemical FormulaC13H12
Average Molecular Weight168.239
Monoisotopic Molecular Weight168.093900386
IUPAC Namebenzylbenzene
Traditional Namediphenylmethane
CAS Registry NumberNot Available
SMILES
C(C1=CC=CC=C1)C1=CC=CC=C1
InChI Identifier
InChI=1S/C13H12/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13/h1-10H,11H2
InChI KeyCZZYITDELCSZES-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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassDiphenylmethanes
Direct ParentDiphenylmethanes
Alternative Parents
Substituents
  • Diphenylmethane
  • Aromatic hydrocarbon
  • Unsaturated hydrocarbon
  • 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
logP4.33ALOGPS
logP4.07ChemAxon
logS-4.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity55.8 m³·mol⁻¹ChemAxon
Polarizability19.48 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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDiphenylmethane
METLIN IDNot Available
PubChem Compound7580
PDB IDNot Available
ChEBI ID38884
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 ]