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Showing metabocard for 2,2',3',4,4',5,5'-Heptachloro-3-biphenylol (HMDB0245369)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:26:45 UTC
Update Date2021-09-26 22:53:48 UTC
HMDB IDHMDB0245369
Secondary Accession NumbersNone
Metabolite Identification
Common Name2,2',3',4,4',5,5'-Heptachloro-3-biphenylol
Description2,2',3',4,4',5,5'-Heptachloro-3-biphenylol 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. Based on a literature review very few articles have been published on 2,2',3',4,4',5,5'-Heptachloro-3-biphenylol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,2',3',4,4',5,5'-heptachloro-3-biphenylol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,2',3',4,4',5,5'-Heptachloro-3-biphenylol 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 HMDB0245369 (2,2',3',4,4',5,5'-Heptachloro-3-biphenylol)


  Mrv1572011241503092D          

 20 21  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 O   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   -1.6500    0.0000 C   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
    1.4289   -2.4750    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
    0.0000   -2.4750    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
    0.0000   -1.6500    0.0000 C   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   -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
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
Download

3D MOL for HMDB0245369 (2,2',3',4,4',5,5'-Heptachloro-3-biphenylol)

HMDB0245369
     RDKit          3D
2,2',3',4,4',5,5'-Heptachloro-3-biphenylol
 23 24  0  0  0  0  0  0  0  0999 V2000
   -3.4323   -0.6428   -1.9625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6668   -0.1363   -0.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2502    0.5628    0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9875    0.8259    0.1535 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4854    1.0583    1.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2360    1.9502    2.5007 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1315    0.8339    1.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5330    0.1312    0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9124   -0.0616    0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7767    1.0324   -0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1476    0.8389   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2103    2.2329   -0.1451 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6496   -0.4490    0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3986   -0.6014    0.1126 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8162   -1.5343    0.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4694   -3.1338    0.3443 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4590   -1.3142    0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4089   -2.7166    0.3029 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3095   -0.3565   -0.9510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5828   -1.2587   -2.2986 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.4308   -0.4844   -1.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5225    1.2116    1.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3198    2.0118   -0.1216 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
  8 19  2  0
 19 20  1  0
 19  2  1  0
 17  9  1  0
  1 21  1  0
  7 22  1  0
 10 23  1  0
M  END
Download

3D SDF for HMDB0245369 (2,2',3',4,4',5,5'-Heptachloro-3-biphenylol)


  Mrv1572011241503092D          

 20 21  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 O   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   -1.6500    0.0000 C   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
    1.4289   -2.4750    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
    0.0000   -2.4750    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
    0.0000   -1.6500    0.0000 C   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   -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
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245369

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=C(Cl)C(=CC(Cl)=C1Cl)C1=CC(Cl)=C(Cl)C(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C12H3Cl7O/c13-5-1-3(7(15)11(19)9(5)17)4-2-6(14)10(18)12(20)8(4)16/h1-2,20H

> <INCHI_KEY>
JCUBQOKFGUXHFL-UHFFFAOYSA-N

> <FORMULA>
C12H3Cl7O

> <MOLECULAR_WEIGHT>
411.31

> <EXACT_MASS>
407.8003586

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
34.13588735637069

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2',3',4,4',5,5'-heptachloro-[1,1'-biphenyl]-3-ol

> <ALOGPS_LOGP>
7.64

> <JCHEM_LOGP>
7.545218590666667

> <ALOGPS_LOGS>
-7.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.708600155364075

> <JCHEM_PKA_STRONGEST_BASIC>
-7.8484380557286135

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
86.80869999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.06e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2',3',4,4',5,5'-heptachloro-[1,1'-biphenyl]-3-ol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0245369 (2,2',3',4,4',5,5'-Heptachloro-3-biphenylol)

HMDB0245369
     RDKit          3D
2,2',3',4,4',5,5'-Heptachloro-3-biphenylol
 23 24  0  0  0  0  0  0  0  0999 V2000
   -3.4323   -0.6428   -1.9625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6668   -0.1363   -0.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2502    0.5628    0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9875    0.8259    0.1535 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4854    1.0583    1.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2360    1.9502    2.5007 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1315    0.8339    1.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5330    0.1312    0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9124   -0.0616    0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7767    1.0324   -0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1476    0.8389   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2103    2.2329   -0.1451 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6496   -0.4490    0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3986   -0.6014    0.1126 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8162   -1.5343    0.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4694   -3.1338    0.3443 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4590   -1.3142    0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4089   -2.7166    0.3029 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3095   -0.3565   -0.9510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5828   -1.2587   -2.2986 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.4308   -0.4844   -1.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5225    1.2116    1.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3198    2.0118   -0.1216 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
  8 19  2  0
 19 20  1  0
 19  2  1  0
 17  9  1  0
  1 21  1  0
  7 22  1  0
 10 23  1  0
M  END
Download

PDB for HMDB0245369 (2,2',3',4,4',5,5'-Heptachloro-3-biphenylol)

HEADER    PROTEIN                                 24-NOV-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-NOV-15         0                                  
HETATM    1  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4 Cl   UNK     0       4.001  -2.310   0.000  0.00  0.00          Cl+0
HETATM    5  C   UNK     0       2.667  -4.620   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       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    8 Cl   UNK     0      -1.334  -5.390   0.000  0.00  0.00          Cl+0
HETATM    9  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   10 Cl   UNK     0      -1.334  -2.310   0.000  0.00  0.00          Cl+0
HETATM   11  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   14 Cl   UNK     0       8.002  -4.620   0.000  0.00  0.00          Cl+0
HETATM   15  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   16 Cl   UNK     0       8.002  -7.700   0.000  0.00  0.00          Cl+0
HETATM   17  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   18 Cl   UNK     0       5.335  -9.240   0.000  0.00  0.00          Cl+0
HETATM   19  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   20 Cl   UNK     0       2.667  -7.700   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7    2   10                                                  
CONECT   10    9                                                            
CONECT   11    5   12   19                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   11   20                                                  
CONECT   20   19                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END
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3D PDB for HMDB0245369 (2,2',3',4,4',5,5'-Heptachloro-3-biphenylol)

COMPND    HMDB0245369
HETATM    1  O1  UNL     1      -3.432  -0.643  -1.962  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.667  -0.136  -0.911  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.250   0.563   0.137  1.00  0.00           C  
HETATM    4 CL1  UNL     1      -4.988   0.826   0.153  1.00  0.00          CL  
HETATM    5  C3  UNL     1      -2.485   1.058   1.170  1.00  0.00           C  
HETATM    6 CL2  UNL     1      -3.236   1.950   2.501  1.00  0.00          CL  
HETATM    7  C4  UNL     1      -1.132   0.834   1.122  1.00  0.00           C  
HETATM    8  C5  UNL     1      -0.533   0.131   0.071  1.00  0.00           C  
HETATM    9  C6  UNL     1       0.912  -0.062   0.069  1.00  0.00           C  
HETATM   10  C7  UNL     1       1.777   1.032  -0.033  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.148   0.839  -0.019  1.00  0.00           C  
HETATM   12 CL3  UNL     1       4.210   2.233  -0.145  1.00  0.00          CL  
HETATM   13  C9  UNL     1       3.650  -0.449   0.097  1.00  0.00           C  
HETATM   14 CL4  UNL     1       5.399  -0.601   0.113  1.00  0.00          CL  
HETATM   15  C10 UNL     1       2.816  -1.534   0.198  1.00  0.00           C  
HETATM   16 CL5  UNL     1       3.469  -3.134   0.344  1.00  0.00          CL  
HETATM   17  C11 UNL     1       1.459  -1.314   0.181  1.00  0.00           C  
HETATM   18 CL6  UNL     1       0.409  -2.717   0.303  1.00  0.00          CL  
HETATM   19  C12 UNL     1      -1.310  -0.357  -0.951  1.00  0.00           C  
HETATM   20 CL7  UNL     1      -0.583  -1.259  -2.299  1.00  0.00          CL  
HETATM   21  H1  UNL     1      -4.431  -0.484  -1.934  1.00  0.00           H  
HETATM   22  H2  UNL     1      -0.522   1.212   1.917  1.00  0.00           H  
HETATM   23  H3  UNL     1       1.320   2.012  -0.122  1.00  0.00           H  
CONECT    1    2   21
CONECT    2    3    3   19
CONECT    3    4    5
CONECT    5    6    7    7
CONECT    7    8   22
CONECT    8    9   19   19
CONECT    9   10   10   17
CONECT   10   11   23
CONECT   11   12   13   13
CONECT   13   14   15
CONECT   15   16   17   17
CONECT   17   18
CONECT   19   20
END
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SMILES for HMDB0245369 (2,2',3',4,4',5,5'-Heptachloro-3-biphenylol)

OC1=C(Cl)C(=CC(Cl)=C1Cl)C1=CC(Cl)=C(Cl)C(Cl)=C1Cl
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INCHI for HMDB0245369 (2,2',3',4,4',5,5'-Heptachloro-3-biphenylol)

InChI=1S/C12H3Cl7O/c13-5-1-3(7(15)11(19)9(5)17)4-2-6(14)10(18)12(20)8(4)16/h1-2,20H
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC12H3Cl7O
Average Molecular Weight411.31
Monoisotopic Molecular Weight407.8003586
IUPAC Name2,2',3',4,4',5,5'-heptachloro-[1,1'-biphenyl]-3-ol
Traditional Name2,2',3',4,4',5,5'-heptachloro-[1,1'-biphenyl]-3-ol
CAS Registry NumberNot Available
SMILES
OC1=C(Cl)C(=CC(Cl)=C1Cl)C1=CC(Cl)=C(Cl)C(Cl)=C1Cl
InChI Identifier
InChI=1S/C12H3Cl7O/c13-5-1-3(7(15)11(19)9(5)17)4-2-6(14)10(18)12(20)8(4)16/h1-2,20H
InChI KeyJCUBQOKFGUXHFL-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
  • 3-halophenol
  • 2-halophenol
  • 3-chlorophenol
  • 2-chlorophenol
  • Chlorobenzene
  • Halobenzene
  • 1-hydroxy-4-unsubstituted benzenoid
  • Phenol
  • Aryl halide
  • Aryl chloride
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organohalogen compound
  • Organochloride
  • Organooxygen 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
logP7.64ALOGPS
logP7.55ChemAxon
logS-7.3ALOGPS
pKa (Strongest Acidic)5.71ChemAxon
pKa (Strongest Basic)-7.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity86.81 m³·mol⁻¹ChemAxon
Polarizability34.14 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]+166.64830932474
DeepCCS[M-H]-164.29130932474
DeepCCS[M-2H]-197.72230932474
DeepCCS[M+Na]+172.9530932474
AllCCS[M+H]+168.332859911
AllCCS[M+H-H2O]+165.432859911
AllCCS[M+NH4]+170.932859911
AllCCS[M+Na]+171.732859911
AllCCS[M-H]-114.332859911
AllCCS[M+Na-2H]-112.832859911
AllCCS[M+HCOO]-111.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,2',3',4,4',5,5'-Heptachloro-3-biphenylolOC1=C(Cl)C(=CC(Cl)=C1Cl)C1=CC(Cl)=C(Cl)C(Cl)=C1Cl4322.6Standard polar33892256
2,2',3',4,4',5,5'-Heptachloro-3-biphenylolOC1=C(Cl)C(=CC(Cl)=C1Cl)C1=CC(Cl)=C(Cl)C(Cl)=C1Cl2707.4Standard non polar33892256
2,2',3',4,4',5,5'-Heptachloro-3-biphenylolOC1=C(Cl)C(=CC(Cl)=C1Cl)C1=CC(Cl)=C(Cl)C(Cl)=C1Cl2709.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,2',3',4,4',5,5'-Heptachloro-3-biphenylol GC-MS (Non-derivatized) - 70eV, Positivesplash10-08fr-0003900000-12f37a404aecc072db1f2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,2',3',4,4',5,5'-Heptachloro-3-biphenylol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,2',3',4,4',5,5'-Heptachloro-3-biphenylol GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,2',3',4,4',5,5'-Heptachloro-3-biphenylol GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2',3',4,4',5,5'-Heptachloro-3-biphenylol 10V, Positive-QTOFsplash10-0a4i-0000900000-b0a4b005b45d79351a342019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2',3',4,4',5,5'-Heptachloro-3-biphenylol 20V, Positive-QTOFsplash10-0a4i-0003900000-f33a5fd6daaf10de44262019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2',3',4,4',5,5'-Heptachloro-3-biphenylol 40V, Positive-QTOFsplash10-001i-0229200000-3c77585a6b4d4f822c742019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2',3',4,4',5,5'-Heptachloro-3-biphenylol 10V, Negative-QTOFsplash10-0a4i-0000900000-8c76a5eb9c1c9803a1ca2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2',3',4,4',5,5'-Heptachloro-3-biphenylol 20V, Negative-QTOFsplash10-0a4i-0000900000-34f7a5c1aa075853752d2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2',3',4,4',5,5'-Heptachloro-3-biphenylol 40V, Negative-QTOFsplash10-0a4i-0002900000-04fef106c1f8ae1e73c02019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2',3',4,4',5,5'-Heptachloro-3-biphenylol 10V, Positive-QTOFsplash10-0a4i-0000900000-ccdf27bfc1b9a92996442021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2',3',4,4',5,5'-Heptachloro-3-biphenylol 20V, Positive-QTOFsplash10-0a4i-0000900000-ccdf27bfc1b9a92996442021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2',3',4,4',5,5'-Heptachloro-3-biphenylol 40V, Positive-QTOFsplash10-0a4i-0021900000-d8260b18617e81d46e902021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2',3',4,4',5,5'-Heptachloro-3-biphenylol 10V, Negative-QTOFsplash10-0a4i-0000900000-61ec5f1b630abdc9d0752021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2',3',4,4',5,5'-Heptachloro-3-biphenylol 20V, Negative-QTOFsplash10-0a4i-0000900000-61ec5f1b630abdc9d0752021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2',3',4,4',5,5'-Heptachloro-3-biphenylol 40V, Negative-QTOFsplash10-0a4i-0013900000-a769d230354d92fc749f2021-10-12Wishart 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 ID559218
KEGG Compound IDC15213
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound644183
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 ]