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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 11:19:31 UTC

Update Date

2021-09-24 11:19:31 UTC

HMDB ID

HMDB0304640

Secondary Accession Numbers

None

Metabolite Identification

Common Name

8-O-4'-Diferulic acid

Description

P,P'-DDD, also known as TDE or DDD, 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. P,P'-DDD is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a small amount of articles have been published on P,P'-DDD.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0304640
     RDKit          3D
8-O-4'-Diferulic acid
 28 29  0  0  0  0  0  0  0  0999 V2000
    5.0622    2.1734   -0.5078 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6019    1.2105   -0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8351    0.8630   -1.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6893    0.1081   -1.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2468   -0.3391   -0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0148   -1.1517    0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2007   -0.3432    0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6289    0.0219    1.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7627    0.7781    1.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5211    1.2025    0.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9757    2.1688    0.9379 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1196    0.8542   -0.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9840    0.0980   -0.7571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1362   -2.1516   -1.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2443   -3.2689   -1.0713 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5982   -3.1438   -0.7813 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0273    0.0160    1.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1712    0.7702    0.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1742    1.2094   -2.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0984   -0.1534   -2.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1386   -1.7703    1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0621   -0.2896    2.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0819    1.0542    2.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7407    1.2044   -1.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7008   -0.1548   -1.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2451   -1.6752   -2.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6867   -0.3303    2.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7669    1.0391    1.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
  6 14  1  0
 14 15  1  0
 14 16  1  0
  5 17  1  0
 17 18  2  0
 18  2  1  0
 13  7  1  0
  3 19  1  0
  4 20  1  0
  6 21  1  0
  8 22  1  0
  9 23  1  0
 12 24  1  0
 13 25  1  0
 14 26  1  0
 17 27  1  0
 18 28  1  0
M  END


  Mrv1652310031818332D          

 18 19  0  0  0  0            999 V2000
    0.0000    2.4750    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
   -0.0000   -0.0000    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
    0.0000    3.3000    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
    0.7145   -0.4125    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
   -0.7145    2.0625    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    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
   -0.7145    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
   -0.7145    4.5375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  1  2  0  0  0  0
  9  2  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 13  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 14  1  0  0  0  0
 18 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304640

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H10Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8,13-14H

> <INCHI_KEY>
AHJKRLASYNVKDZ-UHFFFAOYSA-N

> <FORMULA>
C14H10Cl4

> <MOLECULAR_WEIGHT>
320.041

> <EXACT_MASS>
317.953661148

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
30.391267575527753

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-chloro-4-[2,2-dichloro-1-(4-chlorophenyl)ethyl]benzene

> <ALOGPS_LOGP>
6.15

> <JCHEM_LOGP>
6.110364791333334

> <ALOGPS_LOGS>
-7.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
79.9654

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dichlorodiphenyldichloroethane

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0304640
     RDKit          3D
8-O-4'-Diferulic acid
 28 29  0  0  0  0  0  0  0  0999 V2000
    5.0622    2.1734   -0.5078 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6019    1.2105   -0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8351    0.8630   -1.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6893    0.1081   -1.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2468   -0.3391   -0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0148   -1.1517    0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2007   -0.3432    0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6289    0.0219    1.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7627    0.7781    1.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5211    1.2025    0.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9757    2.1688    0.9379 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1196    0.8542   -0.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9840    0.0980   -0.7571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1362   -2.1516   -1.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2443   -3.2689   -1.0713 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5982   -3.1438   -0.7813 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0273    0.0160    1.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1712    0.7702    0.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1742    1.2094   -2.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0984   -0.1534   -2.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1386   -1.7703    1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0621   -0.2896    2.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0819    1.0542    2.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7407    1.2044   -1.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7008   -0.1548   -1.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2451   -1.6752   -2.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6867   -0.3303    2.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7669    1.0391    1.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
  6 14  1  0
 14 15  1  0
 14 16  1  0
  5 17  1  0
 17 18  2  0
 18  2  1  0
 13  7  1  0
  3 19  1  0
  4 20  1  0
  6 21  1  0
  8 22  1  0
  9 23  1  0
 12 24  1  0
 13 25  1  0
 14 26  1  0
 17 27  1  0
 18 28  1  0
M  END

HEADER    PROTEIN                                 03-OCT-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-OCT-18         0                                  
HETATM    1  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   3.850   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   6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -0.000   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
HETATM   14  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   15 Cl   UNK     0      -1.334   8.470   0.000  0.00  0.00          Cl+0
HETATM   16 Cl   UNK     0       4.001  -0.770   0.000  0.00  0.00          Cl+0
HETATM   17 Cl   UNK     0      -2.667   0.000   0.000  0.00  0.00          Cl+0
HETATM   18 Cl   UNK     0      -4.001   2.310   0.000  0.00  0.00          Cl+0
CONECT    1    5    9                                                       
CONECT    2    6    9                                                       
CONECT    3    7   10                                                       
CONECT    4    8   10                                                       
CONECT    5    1   11                                                       
CONECT    6    2   11                                                       
CONECT    7    3   12                                                       
CONECT    8    4   12                                                       
CONECT    9    1    2   13                                                  
CONECT   10    3    4   13                                                  
CONECT   11    5    6   15                                                  
CONECT   12    7    8   16                                                  
CONECT   13    9   10   14                                                  
CONECT   14   13   17   18                                                  
CONECT   15   11                                                            
CONECT   16   12                                                            
CONECT   17   14                                                            
CONECT   18   14                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

COMPND    HMDB0304640
HETATM    1 CL1  UNL     1       5.062   2.173  -0.508  1.00  0.00          CL  
HETATM    2  C1  UNL     1       3.602   1.211  -0.322  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.835   0.863  -1.415  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.689   0.108  -1.274  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.247  -0.339  -0.048  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.015  -1.152   0.108  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.201  -0.343   0.305  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.629   0.022   1.574  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.763   0.778   1.789  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.521   1.203   0.719  1.00  0.00           C  
HETATM   11 CL2  UNL     1      -4.976   2.169   0.938  1.00  0.00          CL  
HETATM   12  C10 UNL     1      -3.120   0.854  -0.559  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.984   0.098  -0.757  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.136  -2.152  -1.022  1.00  0.00           C  
HETATM   15 CL3  UNL     1       1.244  -3.269  -1.071  1.00  0.00          CL  
HETATM   16 CL4  UNL     1      -1.598  -3.144  -0.781  1.00  0.00          CL  
HETATM   17  C13 UNL     1       2.027   0.016   1.054  1.00  0.00           C  
HETATM   18  C14 UNL     1       3.171   0.770   0.910  1.00  0.00           C  
HETATM   19  H1  UNL     1       3.174   1.209  -2.384  1.00  0.00           H  
HETATM   20  H2  UNL     1       1.098  -0.153  -2.162  1.00  0.00           H  
HETATM   21  H3  UNL     1       0.139  -1.770   1.040  1.00  0.00           H  
HETATM   22  H4  UNL     1      -1.062  -0.290   2.460  1.00  0.00           H  
HETATM   23  H5  UNL     1      -3.082   1.054   2.796  1.00  0.00           H  
HETATM   24  H6  UNL     1      -3.741   1.204  -1.396  1.00  0.00           H  
HETATM   25  H7  UNL     1      -1.701  -0.155  -1.767  1.00  0.00           H  
HETATM   26  H8  UNL     1      -0.245  -1.675  -2.010  1.00  0.00           H  
HETATM   27  H9  UNL     1       1.687  -0.330   2.015  1.00  0.00           H  
HETATM   28  H10 UNL     1       3.767   1.039   1.768  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    3   18
CONECT    3    4   19
CONECT    4    5    5   20
CONECT    5    6   17
CONECT    6    7   14   21
CONECT    7    8    8   13
CONECT    8    9   22
CONECT    9   10   10   23
CONECT   10   11   12
CONECT   12   13   13   24
CONECT   13   25
CONECT   14   15   16   26
CONECT   17   18   18   27
CONECT   18   28
END

HMDB0304640
     RDKit          3D
8-O-4'-Diferulic acid
 28 29  0  0  0  0  0  0  0  0999 V2000
    5.0622    2.1734   -0.5078 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6019    1.2105   -0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8351    0.8630   -1.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6893    0.1081   -1.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2468   -0.3391   -0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0148   -1.1517    0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2007   -0.3432    0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6289    0.0219    1.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7627    0.7781    1.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5211    1.2025    0.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9757    2.1688    0.9379 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1196    0.8542   -0.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9840    0.0980   -0.7571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1362   -2.1516   -1.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2443   -3.2689   -1.0713 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5982   -3.1438   -0.7813 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0273    0.0160    1.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1712    0.7702    0.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1742    1.2094   -2.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0984   -0.1534   -2.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1386   -1.7703    1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0621   -0.2896    2.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0819    1.0542    2.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7407    1.2044   -1.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7008   -0.1548   -1.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2451   -1.6752   -2.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6867   -0.3303    2.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7669    1.0391    1.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
  6 14  1  0
 14 15  1  0
 14 16  1  0
  5 17  1  0
 17 18  2  0
 18  2  1  0
 13  7  1  0
  3 19  1  0
  4 20  1  0
  6 21  1  0
  8 22  1  0
  9 23  1  0
 12 24  1  0
 13 25  1  0
 14 26  1  0
 17 27  1  0
 18 28  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,1'-(2,2-Dichloroethylidene)bis[4-chlorobenzene]	ChEBI
1,1-Dichloro-2,2-bis(4'-chlorophenyl)ethane	ChEBI
1,1-Dichloro-2,2-bis(p-chlorophenyl)ethane	ChEBI
Dichlorodiphenyldichloroethane	ChEBI
Dilene	ChEBI
p,P'-tde	ChEBI
Rhothane	ChEBI
TDE	ChEBI
Tetrachlorodiphenylethane	ChEBI
DDD	Kegg
p,P'-DDD	ChEBI

Chemical Formula

C₁₄H₁₀Cl₄

Average Molecular Weight

320.041

Monoisotopic Molecular Weight

317.953661148

IUPAC Name

1-chloro-4-[2,2-dichloro-1-(4-chlorophenyl)ethyl]benzene

Traditional Name

dichlorodiphenyldichloroethane

CAS Registry Number

Not Available

SMILES

ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1

InChI Identifier

InChI=1S/C14H10Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8,13-14H

InChI Key

AHJKRLASYNVKDZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Halobenzene
Chlorobenzene
Aryl halide
Aryl chloride
Hydrocarbon derivative
Organochloride
Organohalogen compound
Alkyl halide
Alkyl chloride
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

organochlorine insecticide (CHEBI:27841 )
monochlorobenzenes (CHEBI:27841 )
chlorophenylethane (CHEBI:27841 )
Organochlorine pesticides (C06636 )

Ontology

Not Available

Cereal and cereal product

Cereal

Barley (FooDB: FOOD00088)
Oat (FooDB: FOOD00022)

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

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	6.15	ALOGPS
logP	6.11	ChemAxon
logS	-7.5	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	79.97 m³·mol⁻¹	ChemAxon
Polarizability	30.39 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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
AllCCS	[M+H]+	161.987	32859911
AllCCS	[M+H-H2O]+	158.507	32859911
AllCCS	[M+Na]+	166.142	32859911
AllCCS	[M+NH4]+	165.214	32859911
AllCCS	[M-H]-	145.267	32859911
AllCCS	[M+Na-2H]-	144.481	32859911
AllCCS	[M+HCOO]-	143.745	32859911
DeepCCS	[M+H]+	166.446	30932474
DeepCCS	[M-H]-	164.088	30932474
DeepCCS	[M-2H]-	196.974	30932474
DeepCCS	[M+Na]+	172.539	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
MS	Mass Spectrum (Electron Ionization)	splash10-000i-2590000000-d31157474aa8c429c8af	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-O-4'-Diferulic acid 10V, Positive-QTOF	splash10-014i-0019000000-4460d16e550a80c47f50	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-O-4'-Diferulic acid 20V, Positive-QTOF	splash10-014i-0019000000-f7e1e05dfc950a2f5f32	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-O-4'-Diferulic acid 40V, Positive-QTOF	splash10-01q9-0590000000-0cd9a04b19ff4419e15a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-O-4'-Diferulic acid 10V, Negative-QTOF	splash10-014i-0009000000-c1bb49a4fc94adcf6245	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-O-4'-Diferulic acid 20V, Negative-QTOF	splash10-014i-0219000000-84207f94f12e17b81afb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-O-4'-Diferulic acid 40V, Negative-QTOF	splash10-01q9-0591000000-c8f4b03b33461b65eb4f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-O-4'-Diferulic acid 10V, Positive-QTOF	splash10-0159-0069000000-fe741a63b82faa783df0	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-O-4'-Diferulic acid 20V, Positive-QTOF	splash10-001i-0090000000-19854b7c4cc611d8eea2	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-O-4'-Diferulic acid 40V, Positive-QTOF	splash10-000i-0090000000-77a1d952616ab57c683b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-O-4'-Diferulic acid 10V, Negative-QTOF	splash10-00lr-0096000000-cec84f353a807a504263	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-O-4'-Diferulic acid 20V, Negative-QTOF	splash10-014i-0039000000-908dffebe20600062610	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-O-4'-Diferulic acid 40V, Negative-QTOF	splash10-03di-0964000000-99beefc737ac4b6a31c6	2021-10-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

6057

KEGG Compound ID

C06636

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Dichlorodiphenyldichloroethane

METLIN ID

Not Available

PubChem Compound

6294

PDB ID

Not Available

ChEBI ID

27841

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

Not Available

Showing metabocard for 8-O-4'-Diferulic acid (HMDB0304640)

MOL for HMDB0304640 (8-O-4'-Diferulic acid)

3D MOL for HMDB0304640 (8-O-4'-Diferulic acid)

3D SDF for HMDB0304640 (8-O-4'-Diferulic acid)

3D-SDF for HMDB0304640 (8-O-4'-Diferulic acid)

PDB for HMDB0304640 (8-O-4'-Diferulic acid)

3D PDB for HMDB0304640 (8-O-4'-Diferulic acid)

SMILES for HMDB0304640 (8-O-4'-Diferulic acid)

INCHI for HMDB0304640 (8-O-4'-Diferulic acid)

Structure for HMDB0304640 (8-O-4'-Diferulic acid)

3D Structure for HMDB0304640 (8-O-4'-Diferulic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

GC-MS Spectra

MS/MS Spectra

NMR Spectra