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Showing metabocard for 2,2',4,4',5-Pentachlorodiphenyl ether (HMDB0256169)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 16:29:14 UTC
Update Date2021-09-26 23:11:39 UTC
HMDB IDHMDB0256169
Secondary Accession NumbersNone
Metabolite Identification
Common Name2,2',4,4',5-Pentachlorodiphenyl ether
Description2,2',4,4',5-Pentachlorodiphenyl ether, also known as PCDE, belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group. Based on a literature review a small amount of articles have been published on 2,2',4,4',5-Pentachlorodiphenyl ether. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,2',4,4',5-pentachlorodiphenyl ether is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,2',4,4',5-Pentachlorodiphenyl ether 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 HMDB0256169 (2,2',4,4',5-Pentachlorodiphenyl ether)


  Mrv1652309112118292D          

 18 19  0  0  0  0            999 V2000
    1.4289   -1.6500    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   -2.8875    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   -1.6500    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
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   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
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    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
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    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
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
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3D MOL for HMDB0256169 (2,2',4,4',5-Pentachlorodiphenyl ether)

HMDB0256169
     RDKit          3D
2,2',4,4',5-Pentachlorodiphenyl ether
 23 24  0  0  0  0  0  0  0  0999 V2000
    5.2269    1.4865   -0.1656 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6892    0.6582   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3779   -0.2919   -0.9897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1645   -0.9306   -0.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2893   -0.6373    0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0769   -1.3016    0.2634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1440   -0.6768    0.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3364    0.6554   -0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6166    1.1848   -0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8314    2.8905   -0.4772 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7273    0.3903    0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3538    1.0218   -0.0756 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5566   -0.9483    0.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2884   -1.4495    0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0833   -3.1501    0.6513 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5985    0.3103    1.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5363    0.6918    2.4672 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8237    0.9488    0.9948 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0589   -0.5246   -1.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8913   -1.6782   -1.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4559    1.2762   -0.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4037   -1.6288    0.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0640    1.7032    1.7602 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  1  0
  9 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
  5 16  1  0
 16 17  1  0
 16 18  2  0
 18  2  1  0
 14  7  1  0
  3 19  1  0
  4 20  1  0
  8 21  1  0
 13 22  1  0
 18 23  1  0
M  END
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3D SDF for HMDB0256169 (2,2',4,4',5-Pentachlorodiphenyl ether)


  Mrv1652309112118292D          

 18 19  0  0  0  0            999 V2000
    1.4289   -1.6500    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   -2.8875    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   -1.6500    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
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   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
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    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
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    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
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256169

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC1=CC(Cl)=C(OC2=CC(Cl)=C(Cl)C=C2Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Cl5O/c13-6-1-2-11(9(16)3-6)18-12-5-8(15)7(14)4-10(12)17/h1-5H

> <INCHI_KEY>
AVURWLKSFZBANQ-UHFFFAOYSA-N

> <FORMULA>
C12H5Cl5O

> <MOLECULAR_WEIGHT>
342.42

> <EXACT_MASS>
339.8783033

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
29.368506200290497

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4-trichloro-5-(2,4-dichlorophenoxy)benzene

> <ALOGPS_LOGP>
6.42

> <JCHEM_LOGP>
6.4937563806666665

> <ALOGPS_LOGS>
-7.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7611613104616715

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
76.3228

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.79e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pcde 99

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0256169 (2,2',4,4',5-Pentachlorodiphenyl ether)

HMDB0256169
     RDKit          3D
2,2',4,4',5-Pentachlorodiphenyl ether
 23 24  0  0  0  0  0  0  0  0999 V2000
    5.2269    1.4865   -0.1656 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6892    0.6582   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3779   -0.2919   -0.9897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1645   -0.9306   -0.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2893   -0.6373    0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0769   -1.3016    0.2634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1440   -0.6768    0.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3364    0.6554   -0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6166    1.1848   -0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8314    2.8905   -0.4772 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7273    0.3903    0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3538    1.0218   -0.0756 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5566   -0.9483    0.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2884   -1.4495    0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0833   -3.1501    0.6513 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5985    0.3103    1.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5363    0.6918    2.4672 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8237    0.9488    0.9948 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0589   -0.5246   -1.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8913   -1.6782   -1.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4559    1.2762   -0.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4037   -1.6288    0.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0640    1.7032    1.7602 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  1  0
  9 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
  5 16  1  0
 16 17  1  0
 16 18  2  0
 18  2  1  0
 14  7  1  0
  3 19  1  0
  4 20  1  0
  8 21  1  0
 13 22  1  0
 18 23  1  0
M  END
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PDB for HMDB0256169 (2,2',4,4',5-Pentachlorodiphenyl ether)

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       2.667  -3.080   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       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    7 Cl   UNK     0       4.001  -0.770   0.000  0.00  0.00          Cl+0
HETATM    8 Cl   UNK     0       6.668  -5.390   0.000  0.00  0.00          Cl+0
HETATM    9  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   16 Cl   UNK     0       1.334  -5.390   0.000  0.00  0.00          Cl+0
HETATM   17 Cl   UNK     0      -1.334 -10.010   0.000  0.00  0.00          Cl+0
HETATM   18 Cl   UNK     0       1.334 -11.550   0.000  0.00  0.00          Cl+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    4                                                            
CONECT    9    3   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   18                                                  
CONECT   13   12   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14   10   16                                                  
CONECT   16   15                                                            
CONECT   17   13                                                            
CONECT   18   12                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END
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3D PDB for HMDB0256169 (2,2',4,4',5-Pentachlorodiphenyl ether)

COMPND    HMDB0256169
HETATM    1 CL1  UNL     1       5.227   1.487  -0.166  1.00  0.00          CL  
HETATM    2  C1  UNL     1       3.689   0.658  -0.032  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.378  -0.292  -0.990  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.164  -0.931  -0.867  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.289  -0.637   0.171  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.077  -1.302   0.263  1.00  0.00           O  
HETATM    7  C5  UNL     1      -1.144  -0.677   0.166  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.336   0.655  -0.083  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.617   1.185  -0.159  1.00  0.00           C  
HETATM   10 CL2  UNL     1      -2.831   2.890  -0.477  1.00  0.00          CL  
HETATM   11  C8  UNL     1      -3.727   0.390   0.013  1.00  0.00           C  
HETATM   12 CL3  UNL     1      -5.354   1.022  -0.076  1.00  0.00          CL  
HETATM   13  C9  UNL     1      -3.557  -0.948   0.263  1.00  0.00           C  
HETATM   14  C10 UNL     1      -2.288  -1.449   0.334  1.00  0.00           C  
HETATM   15 CL4  UNL     1      -2.083  -3.150   0.651  1.00  0.00          CL  
HETATM   16  C11 UNL     1       1.598   0.310   1.128  1.00  0.00           C  
HETATM   17 CL5  UNL     1       0.536   0.692   2.467  1.00  0.00          CL  
HETATM   18  C12 UNL     1       2.824   0.949   0.995  1.00  0.00           C  
HETATM   19  H1  UNL     1       4.059  -0.525  -1.802  1.00  0.00           H  
HETATM   20  H2  UNL     1       1.891  -1.678  -1.598  1.00  0.00           H  
HETATM   21  H3  UNL     1      -0.456   1.276  -0.230  1.00  0.00           H  
HETATM   22  H4  UNL     1      -4.404  -1.629   0.407  1.00  0.00           H  
HETATM   23  H5  UNL     1       3.064   1.703   1.760  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   16
CONECT    6    7
CONECT    7    8    8   14
CONECT    8    9   21
CONECT    9   10   11   11
CONECT   11   12   13
CONECT   13   14   14   22
CONECT   14   15
CONECT   16   17   18   18
CONECT   18   23
END
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SMILES for HMDB0256169 (2,2',4,4',5-Pentachlorodiphenyl ether)

ClC1=CC(Cl)=C(OC2=CC(Cl)=C(Cl)C=C2Cl)C=C1
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INCHI for HMDB0256169 (2,2',4,4',5-Pentachlorodiphenyl ether)

InChI=1S/C12H5Cl5O/c13-6-1-2-11(9(16)3-6)18-12-5-8(15)7(14)4-10(12)17/h1-5H
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Synonyms
ValueSource
1,2,4-Trichloro-5-(2,4-dichlorophenoxy)benzeneKegg
PCDEHMDB
Chemical FormulaC12H5Cl5O
Average Molecular Weight342.42
Monoisotopic Molecular Weight339.8783033
IUPAC Name1,2,4-trichloro-5-(2,4-dichlorophenoxy)benzene
Traditional Namepcde 99
CAS Registry NumberNot Available
SMILES
ClC1=CC(Cl)=C(OC2=CC(Cl)=C(Cl)C=C2Cl)C=C1
InChI Identifier
InChI=1S/C12H5Cl5O/c13-6-1-2-11(9(16)3-6)18-12-5-8(15)7(14)4-10(12)17/h1-5H
InChI KeyAVURWLKSFZBANQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassDiphenylethers
Direct ParentDiphenylethers
Alternative Parents
Substituents
  • Diphenylether
  • Diaryl ether
  • Phenoxy compound
  • Phenol ether
  • 1,3-dichlorobenzene
  • Chlorobenzene
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • Ether
  • Organic oxygen compound
  • Organohalogen compound
  • Organochloride
  • Organooxygen compound
  • Hydrocarbon derivative
  • 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
logP6.42ALOGPS
logP6.49ChemAxon
logS-7.1ALOGPS
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity76.32 m³·mol⁻¹ChemAxon
Polarizability29.37 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+168.15930932474
DeepCCS[M-H]-165.80130932474
DeepCCS[M-2H]-198.68730932474
DeepCCS[M+Na]+174.25230932474
AllCCS[M+H]+159.432859911
AllCCS[M+H-H2O]+156.232859911
AllCCS[M+NH4]+162.432859911
AllCCS[M+Na]+163.332859911
AllCCS[M-H]-128.732859911
AllCCS[M+Na-2H]-127.432859911
AllCCS[M+HCOO]-126.032859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202226.7308 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20220.98 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2970.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid1046.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid406.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid800.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid529.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid1157.5 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid1213.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)838.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid2241.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid1014.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid2394.1 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid920.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid697.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate1105.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA664.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water322.7 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,2',4,4',5-Pentachlorodiphenyl etherClC1=CC(Cl)=C(OC2=CC(Cl)=C(Cl)C=C2Cl)C=C13074.8Standard polar33892256
2,2',4,4',5-Pentachlorodiphenyl etherClC1=CC(Cl)=C(OC2=CC(Cl)=C(Cl)C=C2Cl)C=C12184.3Standard non polar33892256
2,2',4,4',5-Pentachlorodiphenyl etherClC1=CC(Cl)=C(OC2=CC(Cl)=C(Cl)C=C2Cl)C=C12254.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,2',4,4',5-Pentachlorodiphenyl ether GC-MS (Non-derivatized) - 70eV, Positivesplash10-001l-2594000000-83377e493d260ff80efa2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,2',4,4',5-Pentachlorodiphenyl ether GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
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 ID39386
KEGG Compound IDC11044
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound43218
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 ]