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Showing metabocard for Arbinex (HMDB0255705)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 15:30:57 UTC
Update Date2021-09-26 23:10:46 UTC
HMDB IDHMDB0255705
Secondary Accession NumbersNone
Metabolite Identification
Common NameArbinex
DescriptionNONACHLOR belongs to the class of organic compounds known as vinyl chlorides. These are vinyl halides in which a chlorine atom is bonded to an sp2-hybridised carbon atom. Based on a literature review a significant number of articles have been published on NONACHLOR. This compound has been identified in human blood as reported by (PMID: 31557052 ). Arbinex is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Arbinex 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 HMDB0255705 (Arbinex)

  Mrv1572004251604302D          

 19 21  0  0  0  0            999 V2000
    1.9549    1.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0277    0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7108    1.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6973    0.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1889    0.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4947    1.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4864    0.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    1.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1967   -0.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9988    0.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0145    2.1599    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9834   -0.8121    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0521    0.6637    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2487    1.5504    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2660   -0.1358    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1938    2.3864    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1609   -1.0021    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5732    0.9584    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5816    0.1875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  1  1  0  0  0  0
  8  6  1  0  0  0  0
  9  2  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0255705 (Arbinex)

HMDB0255705
     RDKit          3D
Arbinex
 24 26  0  0  0  0  0  0  0  0999 V2000
   -2.7570   -2.6610    0.9989 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9550   -1.2577    0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2846    0.0093    0.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6654    0.5186    1.4882 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2384    0.8630   -0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7295    2.4663   -0.4535 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0095    0.6604    0.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1616    1.5040    0.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7844    2.8365   -0.8064 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2622    0.6157   -0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6537    0.5723    0.9096 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7126   -0.7802   -0.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7964   -1.9539    0.5091 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3800   -0.7869    0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7608   -1.2862   -0.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5025   -2.7143   -1.4198 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1156   -0.0438   -1.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7766   -0.2560   -1.9787 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0266    0.4244   -2.5280 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2674    0.7474    1.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5496    1.9833    1.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6295    1.0277   -1.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6728   -1.1368   -1.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4139   -1.3522    1.2881 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
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 15  2  1  0
 17  5  1  0
 14  7  1  0
  7 20  1  0
  8 21  1  0
 10 22  1  0
 12 23  1  0
 14 24  1  0
M  END
Download

3D SDF for HMDB0255705 (Arbinex)

  Mrv1572004251604302D          

 19 21  0  0  0  0            999 V2000
    1.9549    1.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0277    0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7108    1.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6973    0.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1889    0.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4947    1.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4864    0.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    1.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1967   -0.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9988    0.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0145    2.1599    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9834   -0.8121    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0521    0.6637    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2487    1.5504    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2660   -0.1358    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1938    2.3864    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1609   -1.0021    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5732    0.9584    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5816    0.1875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  1  1  0  0  0  0
  8  6  1  0  0  0  0
  9  2  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255705

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC1C(Cl)C2C(C1Cl)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C10H5Cl9/c11-3-1-2(4(12)5(3)13)9(17)7(15)6(14)8(1,16)10(9,18)19/h1-5H

> <INCHI_KEY>
OCHOKXCPKDPNQU-UHFFFAOYSA-N

> <FORMULA>
C10H5Cl9

> <MOLECULAR_WEIGHT>
444.2

> <EXACT_MASS>
439.7587995

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
34.67697411347606

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3,4,5,7,8,9,10,10-nonachlorotricyclo[5.2.1.0²,⁶]dec-8-ene

> <ALOGPS_LOGP>
6.27

> <JCHEM_LOGP>
5.591239366333333

> <ALOGPS_LOGS>
-6.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
84.6931

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.68e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trans-nonachlor

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0255705 (Arbinex)

HMDB0255705
     RDKit          3D
Arbinex
 24 26  0  0  0  0  0  0  0  0999 V2000
   -2.7570   -2.6610    0.9989 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9550   -1.2577    0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2846    0.0093    0.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6654    0.5186    1.4882 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2384    0.8630   -0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7295    2.4663   -0.4535 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0095    0.6604    0.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1616    1.5040    0.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7844    2.8365   -0.8064 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2622    0.6157   -0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6537    0.5723    0.9096 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7126   -0.7802   -0.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7964   -1.9539    0.5091 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3800   -0.7869    0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7608   -1.2862   -0.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5025   -2.7143   -1.4198 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1156   -0.0438   -1.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7766   -0.2560   -1.9787 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0266    0.4244   -2.5280 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2674    0.7474    1.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5496    1.9833    1.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6295    1.0277   -1.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6728   -1.1368   -1.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4139   -1.3522    1.2881 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
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 15  2  1  0
 17  5  1  0
 14  7  1  0
  7 20  1  0
  8 21  1  0
 10 22  1  0
 12 23  1  0
 14 24  1  0
M  END
Download

PDB for HMDB0255705 (Arbinex)

HEADER    PROTEIN                                 25-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-16         0                                  
HETATM    1  C   UNK     0       3.649   2.259   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.785   0.451   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.060   2.510   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.035   0.019   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.953   1.255   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.924   2.076   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.908   0.536   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.265   2.832   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.234  -0.247   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.864   1.296   0.000  0.00  0.00           C+0
HETATM   11 Cl   UNK     0       5.627   4.032   0.000  0.00  0.00          Cl+0
HETATM   12 Cl   UNK     0       5.569  -1.516   0.000  0.00  0.00          Cl+0
HETATM   13 Cl   UNK     0       7.564   1.239   0.000  0.00  0.00          Cl+0
HETATM   14 Cl   UNK     0      -0.464   2.894   0.000  0.00  0.00          Cl+0
HETATM   15 Cl   UNK     0      -0.497  -0.254   0.000  0.00  0.00          Cl+0
HETATM   16 Cl   UNK     0       2.228   4.455   0.000  0.00  0.00          Cl+0
HETATM   17 Cl   UNK     0       2.167  -1.870   0.000  0.00  0.00          Cl+0
HETATM   18 Cl   UNK     0       2.937   1.789   0.000  0.00  0.00          Cl+0
HETATM   19 Cl   UNK     0       2.952   0.350   0.000  0.00  0.00          Cl+0
CONECT    1    2    3    8                                                  
CONECT    2    1    4    9                                                  
CONECT    3    1    5   11                                                  
CONECT    4    2    5   12                                                  
CONECT    5    3    4   13                                                  
CONECT    6    7    8   14                                                  
CONECT    7    6    9   15                                                  
CONECT    8    1    6   10   16                                             
CONECT    9    2    7   10   17                                             
CONECT   10    8    9   18   19                                             
CONECT   11    3                                                            
CONECT   12    4                                                            
CONECT   13    5                                                            
CONECT   14    6                                                            
CONECT   15    7                                                            
CONECT   16    8                                                            
CONECT   17    9                                                            
CONECT   18   10                                                            
CONECT   19   10                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   42    0
END
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3D PDB for HMDB0255705 (Arbinex)

COMPND    HMDB0255705
HETATM    1 CL1  UNL     1      -2.757  -2.661   0.999  1.00  0.00          CL  
HETATM    2  C1  UNL     1      -1.955  -1.258   0.363  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.285   0.009   0.573  1.00  0.00           C  
HETATM    4 CL2  UNL     1      -3.665   0.519   1.488  1.00  0.00          CL  
HETATM    5  C3  UNL     1      -1.238   0.863  -0.128  1.00  0.00           C  
HETATM    6 CL3  UNL     1      -1.730   2.466  -0.453  1.00  0.00          CL  
HETATM    7  C4  UNL     1       0.010   0.660   0.655  1.00  0.00           C  
HETATM    8  C5  UNL     1       1.162   1.504   0.295  1.00  0.00           C  
HETATM    9 CL4  UNL     1       0.784   2.837  -0.806  1.00  0.00          CL  
HETATM   10  C6  UNL     1       2.262   0.616  -0.209  1.00  0.00           C  
HETATM   11 CL5  UNL     1       3.654   0.572   0.910  1.00  0.00          CL  
HETATM   12  C7  UNL     1       1.713  -0.780  -0.323  1.00  0.00           C  
HETATM   13 CL6  UNL     1       2.796  -1.954   0.509  1.00  0.00          CL  
HETATM   14  C8  UNL     1       0.380  -0.787   0.320  1.00  0.00           C  
HETATM   15  C9  UNL     1      -0.761  -1.286  -0.526  1.00  0.00           C  
HETATM   16 CL7  UNL     1      -0.503  -2.714  -1.420  1.00  0.00          CL  
HETATM   17  C10 UNL     1      -1.116  -0.044  -1.363  1.00  0.00           C  
HETATM   18 CL8  UNL     1      -2.777  -0.256  -1.979  1.00  0.00          CL  
HETATM   19 CL9  UNL     1       0.027   0.424  -2.528  1.00  0.00          CL  
HETATM   20  H1  UNL     1      -0.267   0.747   1.747  1.00  0.00           H  
HETATM   21  H2  UNL     1       1.550   1.983   1.243  1.00  0.00           H  
HETATM   22  H3  UNL     1       2.629   1.028  -1.168  1.00  0.00           H  
HETATM   23  H4  UNL     1       1.673  -1.137  -1.377  1.00  0.00           H  
HETATM   24  H5  UNL     1       0.414  -1.352   1.288  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    3   15
CONECT    3    4    5
CONECT    5    6    7   17
CONECT    7    8   14   20
CONECT    8    9   10   21
CONECT   10   11   12   22
CONECT   12   13   14   23
CONECT   14   15   24
CONECT   15   16   17
CONECT   17   18   19
END
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SMILES for HMDB0255705 (Arbinex)

ClC1C(Cl)C2C(C1Cl)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl
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INCHI for HMDB0255705 (Arbinex)

InChI=1S/C10H5Cl9/c11-3-1-2(4(12)5(3)13)9(17)7(15)6(14)8(1,16)10(9,18)19/h1-5H
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Synonyms
ValueSource
1,2,3,4,5,6,7,8,8-Nonachloro-3a,4,7,7a- tetrahydro-4,7-methanoindanMeSH
Nonachlor, (cis)-isomerMeSH
Nonachlor, (trans)-isomerMeSH
NonachlorMeSH
Chemical FormulaC10H5Cl9
Average Molecular Weight444.2
Monoisotopic Molecular Weight439.7587995
IUPAC Name1,3,4,5,7,8,9,10,10-nonachlorotricyclo[5.2.1.0²,⁶]dec-8-ene
Traditional Nametrans-nonachlor
CAS Registry NumberNot Available
SMILES
ClC1C(Cl)C2C(C1Cl)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl
InChI Identifier
InChI=1S/C10H5Cl9/c11-3-1-2(4(12)5(3)13)9(17)7(15)6(14)8(1,16)10(9,18)19/h1-5H
InChI KeyOCHOKXCPKDPNQU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as vinyl chlorides. These are vinyl halides in which a chlorine atom is bonded to an sp2-hybridised carbon atom.
KingdomOrganic compounds
Super ClassOrganohalogen compounds
ClassVinyl halides
Sub ClassVinyl chlorides
Direct ParentVinyl chlorides
Alternative Parents
Substituents
  • Chloroalkene
  • Haloalkene
  • Vinyl chloride
  • Hydrocarbon derivative
  • Organochloride
  • Alkyl halide
  • Alkyl chloride
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic 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
logP6.27ALOGPS
logP5.59ChemAxon
logS-6.9ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity84.69 m³·mol⁻¹ChemAxon
Polarizability34.68 ųChemAxon
Number of Rings3ChemAxon
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 ID18394
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound19520
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 ]