Hmdb loader

Showing metabocard for 3,3',4,4',5-Pentachlorobiphenyl (HMDB0246010)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:03:13 UTC
Update Date2021-09-26 22:54:49 UTC
HMDB IDHMDB0246010
Secondary Accession NumbersNone
Metabolite Identification
Common Name3,3',4,4',5-Pentachlorobiphenyl
Description3,3',4,4',5-Pentachlorobiphenyl, also known as PCB 126, belongs to the class of organic compounds known as polychlorinated biphenyls. These are organic compounds containing at least two chlorine atoms attached to either benzene ring of the biphenyl moiety. 3,3',4,4',5-Pentachlorobiphenyl is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. 3,3',4,4',5-Pentachlorobiphenyl is formally rated as a carcinogen (by IARC 1) and is also a potentially toxic compound. Based on a literature review a significant number of articles have been published on 3,3',4,4',5-Pentachlorobiphenyl. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3,3',4,4',5-pentachlorobiphenyl is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3,3',4,4',5-Pentachlorobiphenyl 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0246010 (3,3',4,4',5-Pentachlorobiphenyl)


  Mrv0541 08251413492D          

 17 18  0  0  0  0            999 V2000
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
    1.4289   -4.1250    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   -2.8875    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   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
    0.0000   -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
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    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
  2  1  2  0  0  0  0
  6  1  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  8  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 12 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0246010 (3,3',4,4',5-Pentachlorobiphenyl)

HMDB0246010
     RDKit          3D
3,3',4,4',5-Pentachlorobiphenyl
 22 23  0  0  0  0  0  0  0  0999 V2000
   -5.3052    0.1900    0.3250 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5370    0.1327    0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7571    0.4460    1.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3809    0.3979    1.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7209    0.0358    0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7236   -0.0173   -0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3365   -0.9157   -0.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7178   -0.9741   -0.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4882   -2.1326   -2.0110 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4869   -0.1253   -0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2442   -0.1654   -0.2862 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8986    0.7917    0.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8446    1.9054    1.6305 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5030    0.8299    0.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5347   -0.2802   -1.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9095   -0.2326   -0.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8694   -0.6419   -2.3417 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2727    0.7331    2.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7814    0.6491    2.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7823   -1.6169   -1.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0581    1.5582    1.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0151   -0.5680   -1.9321 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  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
  5 15  1  0
 15 16  2  0
 16 17  1  0
 16  2  1  0
 14  6  1  0
  3 18  1  0
  4 19  1  0
  7 20  1  0
 14 21  1  0
 15 22  1  0
M  END
Download

3D SDF for HMDB0246010 (3,3',4,4',5-Pentachlorobiphenyl)


  Mrv0541 08251413492D          

 17 18  0  0  0  0            999 V2000
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
    1.4289   -4.1250    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   -2.8875    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   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
    0.0000   -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
    0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    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
  2  1  2  0  0  0  0
  6  1  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  8  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 12 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246010

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC1=CC(=CC(Cl)=C1Cl)C1=CC(Cl)=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Cl5/c13-8-2-1-6(3-9(8)14)7-4-10(15)12(17)11(16)5-7/h1-5H

> <INCHI_KEY>
REHONNLQRWTIFF-UHFFFAOYSA-N

> <FORMULA>
C12H5Cl5

> <MOLECULAR_WEIGHT>
326.433

> <EXACT_MASS>
323.883388695

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
29.35134282519167

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3-trichloro-5-(3,4-dichlorophenyl)benzene

> <ALOGPS_LOGP>
6.76

> <JCHEM_LOGP>
6.640694559666667

> <ALOGPS_LOGS>
-7.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
75.2182

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.94e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3-trichloro-5-(3,4-dichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0246010 (3,3',4,4',5-Pentachlorobiphenyl)

HMDB0246010
     RDKit          3D
3,3',4,4',5-Pentachlorobiphenyl
 22 23  0  0  0  0  0  0  0  0999 V2000
   -5.3052    0.1900    0.3250 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5370    0.1327    0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7571    0.4460    1.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3809    0.3979    1.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7209    0.0358    0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7236   -0.0173   -0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3365   -0.9157   -0.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7178   -0.9741   -0.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4882   -2.1326   -2.0110 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4869   -0.1253   -0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2442   -0.1654   -0.2862 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8986    0.7917    0.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8446    1.9054    1.6305 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5030    0.8299    0.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5347   -0.2802   -1.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9095   -0.2326   -0.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8694   -0.6419   -2.3417 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2727    0.7331    2.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7814    0.6491    2.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7823   -1.6169   -1.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0581    1.5582    1.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0151   -0.5680   -1.9321 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  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
  5 15  1  0
 15 16  2  0
 16 17  1  0
 16  2  1  0
 14  6  1  0
  3 18  1  0
  4 19  1  0
  7 20  1  0
 14 21  1  0
 15 22  1  0
M  END
Download

PDB for HMDB0246010 (3,3',4,4',5-Pentachlorobiphenyl)

HEADER    PROTEIN                                 25-AUG-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-AUG-14         0                                  
HETATM    1  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -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 Cl   UNK     0       1.334  -0.770   0.000  0.00  0.00          Cl+0
HETATM   14 Cl   UNK     0      -1.334  -2.310   0.000  0.00  0.00          Cl+0
HETATM   15 Cl   UNK     0       4.001 -10.010   0.000  0.00  0.00          Cl+0
HETATM   16 Cl   UNK     0      -1.334 -10.010   0.000  0.00  0.00          Cl+0
HETATM   17 Cl   UNK     0       1.334 -11.550   0.000  0.00  0.00          Cl+0
CONECT    1    2    6                                                       
CONECT    2    1    8                                                       
CONECT    3    6    9                                                       
CONECT    4    7   10                                                       
CONECT    5    7   11                                                       
CONECT    6    1    3    7                                                  
CONECT    7    4    5    6                                                  
CONECT    8    2    9   13                                                  
CONECT    9    3    8   14                                                  
CONECT   10    4   12   15                                                  
CONECT   11    5   12   16                                                  
CONECT   12   10   11   17                                                  
CONECT   13    8                                                            
CONECT   14    9                                                            
CONECT   15   10                                                            
CONECT   16   11                                                            
CONECT   17   12                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END
Download

3D PDB for HMDB0246010 (3,3',4,4',5-Pentachlorobiphenyl)

COMPND    HMDB0246010
HETATM    1 CL1  UNL     1      -5.305   0.190   0.325  1.00  0.00          CL  
HETATM    2  C1  UNL     1      -3.537   0.133   0.238  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.757   0.446   1.319  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.381   0.398   1.240  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.721   0.036   0.081  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.724  -0.017  -0.012  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.337  -0.916  -0.843  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.718  -0.974  -0.939  1.00  0.00           C  
HETATM    9 CL2  UNL     1       3.488  -2.133  -2.011  1.00  0.00          CL  
HETATM   10  C8  UNL     1       3.487  -0.125  -0.195  1.00  0.00           C  
HETATM   11 CL3  UNL     1       5.244  -0.165  -0.286  1.00  0.00          CL  
HETATM   12  C9  UNL     1       2.899   0.792   0.652  1.00  0.00           C  
HETATM   13 CL4  UNL     1       3.845   1.905   1.631  1.00  0.00          CL  
HETATM   14  C10 UNL     1       1.503   0.830   0.730  1.00  0.00           C  
HETATM   15  C11 UNL     1      -1.535  -0.280  -1.011  1.00  0.00           C  
HETATM   16  C12 UNL     1      -2.909  -0.233  -0.933  1.00  0.00           C  
HETATM   17 CL5  UNL     1      -3.869  -0.642  -2.342  1.00  0.00          CL  
HETATM   18  H1  UNL     1      -3.273   0.733   2.239  1.00  0.00           H  
HETATM   19  H2  UNL     1      -0.781   0.649   2.105  1.00  0.00           H  
HETATM   20  H3  UNL     1       0.782  -1.617  -1.460  1.00  0.00           H  
HETATM   21  H4  UNL     1       1.058   1.558   1.402  1.00  0.00           H  
HETATM   22  H5  UNL     1      -1.015  -0.568  -1.932  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    3   16
CONECT    3    4   18
CONECT    4    5    5   19
CONECT    5    6   15
CONECT    6    7    7   14
CONECT    7    8   20
CONECT    8    9   10   10
CONECT   10   11   12
CONECT   12   13   14   14
CONECT   14   21
CONECT   15   16   16   22
CONECT   16   17
END
Download

SMILES for HMDB0246010 (3,3',4,4',5-Pentachlorobiphenyl)

ClC1=CC(=CC(Cl)=C1Cl)C1=CC(Cl)=C(Cl)C=C1
Download

INCHI for HMDB0246010 (3,3',4,4',5-Pentachlorobiphenyl)

InChI=1S/C12H5Cl5/c13-8-2-1-6(3-9(8)14)7-4-10(15)12(17)11(16)5-7/h1-5H
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
3,4,3',4',5'-PentachlorobiphenylChEBI
3,4,5,3',4'-Penta coplanar polychlorinated biphenylChEBI
3,4,5,3',4'-PentachlorobiphenylChEBI
PCB 126ChEBI
3,4,3',4',5-PentachlorobiphenylMeSH
PCB-126MeSH
Chemical FormulaC12H5Cl5
Average Molecular Weight326.433
Monoisotopic Molecular Weight323.883388695
IUPAC Name1,2,3-trichloro-5-(3,4-dichlorophenyl)benzene
Traditional Name1,2,3-trichloro-5-(3,4-dichlorophenyl)benzene
CAS Registry NumberNot Available
SMILES
ClC1=CC(=CC(Cl)=C1Cl)C1=CC(Cl)=C(Cl)C=C1
InChI Identifier
InChI=1S/C12H5Cl5/c13-8-2-1-6(3-9(8)14)7-4-10(15)12(17)11(16)5-7/h1-5H
InChI KeyREHONNLQRWTIFF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as polychlorinated biphenyls. These are organic compounds containing at least two chlorine atoms attached to either benzene ring of the biphenyl moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBiphenyls and derivatives
Direct ParentPolychlorinated biphenyls
Alternative Parents
Substituents
  • Polychlorinated biphenyl
  • 1,2-dichlorobenzene
  • Halobenzene
  • Chlorobenzene
  • Aryl halide
  • Aryl chloride
  • Hydrocarbon derivative
  • Organochloride
  • Organohalogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
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
logP6.76ALOGPS
logP6.64ChemAxon
logS-7.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity75.22 m³·mol⁻¹ChemAxon
Polarizability29.35 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]+162.64930932474
DeepCCS[M-H]-160.29130932474
DeepCCS[M-2H]-193.17730932474
DeepCCS[M+Na]+168.74230932474
AllCCS[M+H]+157.432859911
AllCCS[M+H-H2O]+153.932859911
AllCCS[M+NH4]+160.732859911
AllCCS[M+Na]+161.632859911
AllCCS[M-H]-127.732859911
AllCCS[M+Na-2H]-126.632859911
AllCCS[M+HCOO]-125.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3,3',4,4',5-PentachlorobiphenylClC1=CC(=CC(Cl)=C1Cl)C1=CC(Cl)=C(Cl)C=C13028.8Standard polar33892256
3,3',4,4',5-PentachlorobiphenylClC1=CC(=CC(Cl)=C1Cl)C1=CC(Cl)=C(Cl)C=C12271.9Standard non polar33892256
3,3',4,4',5-PentachlorobiphenylClC1=CC(=CC(Cl)=C1Cl)C1=CC(Cl)=C(Cl)C=C12351.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3,3',4,4',5-Pentachlorobiphenyl GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-2049000000-8a9be2383d40ee66841a2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3,3',4,4',5-Pentachlorobiphenyl GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-004i-1229000000-ca35980719adb167370f2014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,3',4,4',5-Pentachlorobiphenyl 10V, Positive-QTOFsplash10-00di-0009000000-1dda8911038a81e9bb032016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,3',4,4',5-Pentachlorobiphenyl 20V, Positive-QTOFsplash10-00di-0009000000-1dda8911038a81e9bb032016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,3',4,4',5-Pentachlorobiphenyl 40V, Positive-QTOFsplash10-00di-0039000000-e167aa92ba955d20f41a2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,3',4,4',5-Pentachlorobiphenyl 10V, Negative-QTOFsplash10-00di-0009000000-1e6c5971ce81d920f19a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,3',4,4',5-Pentachlorobiphenyl 20V, Negative-QTOFsplash10-00di-0009000000-1e6c5971ce81d920f19a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,3',4,4',5-Pentachlorobiphenyl 40V, Negative-QTOFsplash10-00di-0039000000-ef0b18ef22e6ef84f5c82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,3',4,4',5-Pentachlorobiphenyl 10V, Positive-QTOFsplash10-00di-0009000000-47057e0cfa248ce6ed122021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,3',4,4',5-Pentachlorobiphenyl 20V, Positive-QTOFsplash10-00di-0009000000-47057e0cfa248ce6ed122021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,3',4,4',5-Pentachlorobiphenyl 40V, Positive-QTOFsplash10-00di-0049000000-241d330caf673c64add82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,3',4,4',5-Pentachlorobiphenyl 10V, Negative-QTOFsplash10-00di-0009000000-3882219cf7a9a544b0b12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,3',4,4',5-Pentachlorobiphenyl 20V, Negative-QTOFsplash10-00di-0009000000-3882219cf7a9a544b0b12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,3',4,4',5-Pentachlorobiphenyl 40V, Negative-QTOFsplash10-00di-0009000000-3882219cf7a9a544b0b12021-10-12Wishart 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 ID56775
KEGG Compound IDC14573
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound63090
PDB IDNot Available
ChEBI ID34317
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 ]