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Showing metabocard for Diphenyl dichloroethane (HMDB0251448)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 08:48:27 UTC
Update Date2021-09-26 23:03:27 UTC
HMDB IDHMDB0251448
Secondary Accession NumbersNone
Metabolite Identification
Common NameDiphenyl dichloroethane
DescriptionDiphenyl dichloroethane belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. Based on a literature review a significant number of articles have been published on Diphenyl dichloroethane. This compound has been identified in human blood as reported by (PMID: 31557052 ). Diphenyl dichloroethane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Diphenyl dichloroethane 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 HMDB0251448 (Diphenyl dichloroethane)

  Mrv1652309112110482D          

 16 17  0  0  0  0            999 V2000
    2.1434   -3.7125    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   -2.4750    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
    2.8579   -2.4750    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
    2.1434   -1.2375    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
    3.5724   -0.4125    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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -1.5395    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.1105    0.0000 Cl  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  1  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
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
M  END
Download

3D MOL for HMDB0251448 (Diphenyl dichloroethane)

HMDB0251448
     RDKit          3D
Diphenyl dichloroethane
 28 29  0  0  0  0  0  0  0  0999 V2000
   -1.4885   -2.9708   -0.1431 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5744   -1.4188    0.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2500   -1.6016    2.0573 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6064   -1.3781   -0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6869   -0.4039   -0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9391   -0.8850    0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0298   -0.1010    0.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9993    1.2464    0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8132    1.7606   -0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6853    0.9297   -0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6889   -0.4650    0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7068   -0.5520    1.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8529    0.2336    1.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9576    1.1008   -0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9692    1.2123   -0.9897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8509    0.4073   -0.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0839   -2.4221   -0.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4245   -1.3549   -1.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9329   -1.9550    0.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9774   -0.5071    0.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8700    1.8876    0.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7871    2.8002   -0.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7943    1.3964   -0.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6573   -1.2085    1.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6705    0.2041    1.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8431    1.7176   -0.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0371    1.8934   -1.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0829    0.4337   -1.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  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
  2 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 10  5  1  0
 16 11  1  0
  4 17  1  0
  4 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 12 24  1  0
 13 25  1  0
 14 26  1  0
 15 27  1  0
 16 28  1  0
M  END
Download

3D SDF for HMDB0251448 (Diphenyl dichloroethane)

  Mrv1652309112110482D          

 16 17  0  0  0  0            999 V2000
    2.1434   -3.7125    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   -2.4750    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
    2.8579   -2.4750    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
    2.1434   -1.2375    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
    3.5724   -0.4125    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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -1.5395    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.1105    0.0000 Cl  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  1  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
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251448

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC(Cl)(CC1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H12Cl2/c15-14(16,13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-10H,11H2

> <INCHI_KEY>
SNLOCRBUBDQVOC-UHFFFAOYSA-N

> <FORMULA>
C14H12Cl2

> <MOLECULAR_WEIGHT>
251.15

> <EXACT_MASS>
250.0316058

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
25.742127670853197

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2,2-dichloro-2-phenylethyl)benzene

> <ALOGPS_LOGP>
4.67

> <JCHEM_LOGP>
5.247927993999999

> <ALOGPS_LOGS>
-6.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
70.56460000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.91e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2,2-dichloro-2-phenylethyl)benzene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0251448 (Diphenyl dichloroethane)

HMDB0251448
     RDKit          3D
Diphenyl dichloroethane
 28 29  0  0  0  0  0  0  0  0999 V2000
   -1.4885   -2.9708   -0.1431 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5744   -1.4188    0.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2500   -1.6016    2.0573 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6064   -1.3781   -0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6869   -0.4039   -0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9391   -0.8850    0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0298   -0.1010    0.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9993    1.2464    0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8132    1.7606   -0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6853    0.9297   -0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6889   -0.4650    0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7068   -0.5520    1.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8529    0.2336    1.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9576    1.1008   -0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9692    1.2123   -0.9897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8509    0.4073   -0.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0839   -2.4221   -0.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4245   -1.3549   -1.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9329   -1.9550    0.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9774   -0.5071    0.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8700    1.8876    0.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7871    2.8002   -0.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7943    1.3964   -0.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6573   -1.2085    1.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6705    0.2041    1.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8431    1.7176   -0.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0371    1.8934   -1.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0829    0.4337   -1.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  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
  2 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 10  5  1  0
 16 11  1  0
  4 17  1  0
  4 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 12 24  1  0
 13 25  1  0
 14 26  1  0
 15 27  1  0
 16 28  1  0
M  END
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PDB for HMDB0251448 (Diphenyl dichloroethane)

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       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -6.160   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       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335  -1.540   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       6.668   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   15 Cl   UNK     0       6.105  -2.874   0.000  0.00  0.00          Cl+0
HETATM   16 Cl   UNK     0       4.565  -0.206   0.000  0.00  0.00          Cl+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   15   16                                             
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                                                       
CONECT   15    8                                                            
CONECT   16    8                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END
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3D PDB for HMDB0251448 (Diphenyl dichloroethane)

COMPND    HMDB0251448
HETATM    1 CL1  UNL     1      -1.488  -2.971  -0.143  1.00  0.00          CL  
HETATM    2  C1  UNL     1      -0.574  -1.419   0.371  1.00  0.00           C  
HETATM    3 CL2  UNL     1      -0.250  -1.602   2.057  1.00  0.00          CL  
HETATM    4  C2  UNL     1       0.606  -1.378  -0.454  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.687  -0.404  -0.272  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.939  -0.885   0.234  1.00  0.00           C  
HETATM    7  C5  UNL     1       4.030  -0.101   0.404  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.999   1.246   0.095  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.813   1.761  -0.389  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.685   0.930  -0.566  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.689  -0.465   0.179  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.707  -0.552   1.140  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.853   0.234   1.044  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.958   1.101  -0.016  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.969   1.212  -0.990  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.851   0.407  -0.852  1.00  0.00           C  
HETATM   17  H1  UNL     1       1.084  -2.422  -0.371  1.00  0.00           H  
HETATM   18  H2  UNL     1       0.425  -1.355  -1.576  1.00  0.00           H  
HETATM   19  H3  UNL     1       2.933  -1.955   0.456  1.00  0.00           H  
HETATM   20  H4  UNL     1       4.977  -0.507   0.798  1.00  0.00           H  
HETATM   21  H5  UNL     1       4.870   1.888   0.234  1.00  0.00           H  
HETATM   22  H6  UNL     1       2.787   2.800  -0.627  1.00  0.00           H  
HETATM   23  H7  UNL     1       0.794   1.396  -0.941  1.00  0.00           H  
HETATM   24  H8  UNL     1      -2.657  -1.208   1.994  1.00  0.00           H  
HETATM   25  H9  UNL     1      -4.671   0.204   1.741  1.00  0.00           H  
HETATM   26  H10 UNL     1      -4.843   1.718  -0.110  1.00  0.00           H  
HETATM   27  H11 UNL     1      -3.037   1.893  -1.834  1.00  0.00           H  
HETATM   28  H12 UNL     1      -1.083   0.434  -1.600  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    4   11
CONECT    4    5   17   18
CONECT    5    6    6   10
CONECT    6    7   19
CONECT    7    8    8   20
CONECT    8    9   21
CONECT    9   10   10   22
CONECT   10   23
CONECT   11   12   12   16
CONECT   12   13   24
CONECT   13   14   14   25
CONECT   14   15   26
CONECT   15   16   16   27
CONECT   16   28
END
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SMILES for HMDB0251448 (Diphenyl dichloroethane)

ClC(Cl)(CC1=CC=CC=C1)C1=CC=CC=C1
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INCHI for HMDB0251448 (Diphenyl dichloroethane)

InChI=1S/C14H12Cl2/c15-14(16,13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-10H,11H2
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC14H12Cl2
Average Molecular Weight251.15
Monoisotopic Molecular Weight250.0316058
IUPAC Name(2,2-dichloro-2-phenylethyl)benzene
Traditional Name(2,2-dichloro-2-phenylethyl)benzene
CAS Registry NumberNot Available
SMILES
ClC(Cl)(CC1=CC=CC=C1)C1=CC=CC=C1
InChI Identifier
InChI=1S/C14H12Cl2/c15-14(16,13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-10H,11H2
InChI KeySNLOCRBUBDQVOC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassStilbenes
Sub ClassNot Available
Direct ParentStilbenes
Alternative Parents
Substituents
  • Stilbene
  • Benzenoid
  • Monocyclic benzene moiety
  • Hydrocarbon derivative
  • Organochloride
  • Organohalogen compound
  • Alkyl halide
  • Alkyl chloride
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
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
logP4.67ALOGPS
logP5.25ChemAxon
logS-6.1ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity70.56 m³·mol⁻¹ChemAxon
Polarizability25.74 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
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 ID67035981
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound67929157
PDB IDNot Available
ChEBI IDNot Available
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 ]