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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:36:18 UTC

Update Date

2021-09-26 23:06:22 UTC

HMDB ID

HMDB0253260

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Hydroxychlor

Description

HPTE, also known as p,p'-hydroxy-DDT or hydroxychlor, belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Based on a literature review very few articles have been published on HPTE. This compound has been identified in human blood as reported by (PMID: 31557052 ). Hydroxychlor is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Hydroxychlor 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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0253260
     RDKit          3D
Hydroxychlor
 30 31  0  0  0  0  0  0  0  0999 V2000
   -4.5485    1.1775    2.1508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4674    0.8254    1.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7109   -0.2912    1.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6256   -0.6678    0.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2728    0.0882   -0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1372   -0.2755   -1.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1792   -0.2005   -0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6902   -1.2306    0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9647   -1.0794    0.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6894    0.0606    0.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9327    0.1924    1.1616 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1933    1.1114   -0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9419    0.9326   -0.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708   -1.5200   -2.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0662   -1.8869   -3.0208 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7637   -2.9075   -1.0099 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7648   -1.2717   -3.1166 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0523    1.2011   -0.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1247    1.5815    0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7580    0.5901    2.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9755   -0.8875    2.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0499   -1.5476    1.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1204    0.5558   -1.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1488   -2.1503    0.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3164   -1.9299    1.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7678   -0.0855    0.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7688    2.0188   -0.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5633    1.7847   -1.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7838    1.8106   -1.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6964    2.4703   -0.0135 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  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
  6 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
  5 18  1  0
 18 19  2  0
 19  2  1  0
 13  7  1  0
  1 20  1  0
  3 21  1  0
  4 22  1  0
  6 23  1  0
  8 24  1  0
  9 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 18 29  1  0
 19 30  1  0
M  END

  Mrv0541 04251301022D          

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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
    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 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
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    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
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 Cl  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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  3  8  2  0  0  0  0
  6  9  1  0  0  0  0
  2 10  1  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
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 13 16  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253260

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H11Cl3O2/c15-14(16,17)13(9-1-5-11(18)6-2-9)10-3-7-12(19)8-4-10/h1-8,13,18-19H

> <INCHI_KEY>
IUGDILGOLSSKNE-UHFFFAOYSA-N

> <FORMULA>
C14H11Cl3O2

> <MOLECULAR_WEIGHT>
317.595

> <EXACT_MASS>
315.982462717

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
29.54602419291573

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[2,2,2-trichloro-1-(4-hydroxyphenyl)ethyl]phenol

> <ALOGPS_LOGP>
4.81

> <JCHEM_LOGP>
4.642282403333333

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.236448043301623

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.626163138041106

> <JCHEM_PKA_STRONGEST_BASIC>
-5.479305922678958

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
79.66789999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydroxychlor

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253260
     RDKit          3D
Hydroxychlor
 30 31  0  0  0  0  0  0  0  0999 V2000
   -4.5485    1.1775    2.1508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4674    0.8254    1.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7109   -0.2912    1.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6256   -0.6678    0.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2728    0.0882   -0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1372   -0.2755   -1.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1792   -0.2005   -0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6902   -1.2306    0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9647   -1.0794    0.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6894    0.0606    0.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9327    0.1924    1.1616 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1933    1.1114   -0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9419    0.9326   -0.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708   -1.5200   -2.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0662   -1.8869   -3.0208 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7637   -2.9075   -1.0099 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7648   -1.2717   -3.1166 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0523    1.2011   -0.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1247    1.5815    0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7580    0.5901    2.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9755   -0.8875    2.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0499   -1.5476    1.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1204    0.5558   -1.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1488   -2.1503    0.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3164   -1.9299    1.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7678   -0.0855    0.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7688    2.0188   -0.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5633    1.7847   -1.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7838    1.8106   -1.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6964    2.4703   -0.0135 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  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
  6 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
  5 18  1  0
 18 19  2  0
 19  2  1  0
 13  7  1  0
  1 20  1  0
  3 21  1  0
  4 22  1  0
  6 23  1  0
  8 24  1  0
  9 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 18 29  1  0
 19 30  1  0
M  END

HEADER    PROTEIN                                 25-APR-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-13         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -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      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   17 Cl   UNK     0       0.770  -1.334   0.000  0.00  0.00          Cl+0
HETATM   18 Cl   UNK     0      -0.770   1.334   0.000  0.00  0.00          Cl+0
HETATM   19 Cl   UNK     0       1.334   0.770   0.000  0.00  0.00          Cl+0
CONECT    1    2   17   18   19                                             
CONECT    2    1    3   10                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6                                                            
CONECT   10    2   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16   13                                                            
CONECT   17    1                                                            
CONECT   18    1                                                            
CONECT   19    1                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END

COMPND    HMDB0253260
HETATM    1  O1  UNL     1      -4.549   1.178   2.151  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.467   0.825   1.333  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.711  -0.291   1.603  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.626  -0.668   0.804  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.273   0.088  -0.307  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.137  -0.276  -1.192  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.179  -0.200  -0.560  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.690  -1.231   0.174  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.965  -1.079   0.750  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.689   0.061   0.592  1.00  0.00           C  
HETATM   11  O2  UNL     1       4.933   0.192   1.162  1.00  0.00           O  
HETATM   12  C10 UNL     1       3.193   1.111  -0.143  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.942   0.933  -0.695  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.371  -1.520  -2.007  1.00  0.00           C  
HETATM   15 CL1  UNL     1       1.066  -1.887  -3.021  1.00  0.00          CL  
HETATM   16 CL2  UNL     1      -0.764  -2.907  -1.010  1.00  0.00          CL  
HETATM   17 CL3  UNL     1      -1.765  -1.272  -3.117  1.00  0.00          CL  
HETATM   18  C13 UNL     1      -2.052   1.201  -0.548  1.00  0.00           C  
HETATM   19  C14 UNL     1      -3.125   1.582   0.234  1.00  0.00           C  
HETATM   20  H1  UNL     1      -4.758   0.590   2.944  1.00  0.00           H  
HETATM   21  H2  UNL     1      -2.975  -0.887   2.463  1.00  0.00           H  
HETATM   22  H3  UNL     1      -1.050  -1.548   1.053  1.00  0.00           H  
HETATM   23  H4  UNL     1      -0.120   0.556  -1.989  1.00  0.00           H  
HETATM   24  H5  UNL     1       1.149  -2.150   0.327  1.00  0.00           H  
HETATM   25  H6  UNL     1       3.316  -1.930   1.320  1.00  0.00           H  
HETATM   26  H7  UNL     1       5.768  -0.086   0.666  1.00  0.00           H  
HETATM   27  H8  UNL     1       3.769   2.019  -0.269  1.00  0.00           H  
HETATM   28  H9  UNL     1       1.563   1.785  -1.279  1.00  0.00           H  
HETATM   29  H10 UNL     1      -1.784   1.811  -1.426  1.00  0.00           H  
HETATM   30  H11 UNL     1      -3.696   2.470  -0.013  1.00  0.00           H  
CONECT    1    2   20
CONECT    2    3    3   19
CONECT    3    4   21
CONECT    4    5    5   22
CONECT    5    6   18
CONECT    6    7   14   23
CONECT    7    8    8   13
CONECT    8    9   24
CONECT    9   10   10   25
CONECT   10   11   12
CONECT   11   26
CONECT   12   13   13   27
CONECT   13   28
CONECT   14   15   16   17
CONECT   18   19   19   29
CONECT   19   30
END

HMDB0253260
     RDKit          3D
Hydroxychlor
 30 31  0  0  0  0  0  0  0  0999 V2000
   -4.5485    1.1775    2.1508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4674    0.8254    1.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7109   -0.2912    1.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6256   -0.6678    0.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2728    0.0882   -0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1372   -0.2755   -1.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1792   -0.2005   -0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6902   -1.2306    0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9647   -1.0794    0.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6894    0.0606    0.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9327    0.1924    1.1616 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1933    1.1114   -0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9419    0.9326   -0.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708   -1.5200   -2.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0662   -1.8869   -3.0208 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7637   -2.9075   -1.0099 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7648   -1.2717   -3.1166 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0523    1.2011   -0.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1247    1.5815    0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7580    0.5901    2.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9755   -0.8875    2.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0499   -1.5476    1.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1204    0.5558   -1.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1488   -2.1503    0.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3164   -1.9299    1.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7678   -0.0855    0.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7688    2.0188   -0.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5633    1.7847   -1.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7838    1.8106   -1.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6964    2.4703   -0.0135 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  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
  6 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
  5 18  1  0
 18 19  2  0
 19  2  1  0
 13  7  1  0
  1 20  1  0
  3 21  1  0
  4 22  1  0
  6 23  1  0
  8 24  1  0
  9 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 18 29  1  0
 19 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,1,1-Trichloro-2,2-bis(p-hydroxyphenyl)ethane	ChEBI
1,1-Bis(4-hydroxyphenyl)-2,2,2-trichloroethane	ChEBI
1,1-Bis(p-hydroxyphenyl)-2,2,2-trichloroethane	ChEBI
2,2-Bis(4-hydroxyphenyl)-1,1,1-trichloroethane	ChEBI
2,2-Bis(p-hydroxyphenyl)-1,1,1-trichloroethane	ChEBI
4,4'-(2,2,2-Trichloroethylidene)diphenol	ChEBI
alpha,alpha-Bis(4-hydroxyphenyl)-beta,beta,beta-trichloroethane	ChEBI
Hydroxychlor	ChEBI
p,P'-(2,2,2-trichloroethylidene)diphenol	ChEBI
p,P'-HO-DDT	ChEBI
p,P'-hydroxy-DDT	ChEBI
a,a-Bis(4-hydroxyphenyl)-b,b,b-trichloroethane	Generator
Α,α-bis(4-hydroxyphenyl)-β,β,β-trichloroethane	Generator
HPTE CPD	MeSH

Chemical Formula

C₁₄H₁₁Cl₃O₂

Average Molecular Weight

317.595

Monoisotopic Molecular Weight

315.982462717

IUPAC Name

4-[2,2,2-trichloro-1-(4-hydroxyphenyl)ethyl]phenol

Traditional Name

hydroxychlor

CAS Registry Number

Not Available

SMILES

OC1=CC=C(C=C1)C(C1=CC=C(O)C=C1)C(Cl)(Cl)Cl

InChI Identifier

InChI=1S/C14H11Cl3O2/c15-14(16,17)13(9-1-5-11(18)6-2-9)10-3-7-12(19)8-4-10/h1-8,13,18-19H

InChI Key

IUGDILGOLSSKNE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
1-hydroxy-2-unsubstituted benzenoid
Phenol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organochloride
Organohalogen compound
Alkyl halide
Alkyl chloride
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

bisphenol (CHEBI:34025 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.81	ALOGPS
logP	4.64	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	9.63	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	79.67 m³·mol⁻¹	ChemAxon
Polarizability	29.55 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	165.921	30932474
DeepCCS	[M-H]-	163.563	30932474
DeepCCS	[M-2H]-	196.449	30932474
DeepCCS	[M+Na]+	172.014	30932474
AllCCS	[M+H]+	164.2	32859911
AllCCS	[M+H-H2O]+	160.8	32859911
AllCCS	[M+NH4]+	167.3	32859911
AllCCS	[M+Na]+	168.3	32859911
AllCCS	[M-H]-	159.0	32859911
AllCCS	[M+Na-2H]-	158.7	32859911
AllCCS	[M+HCOO]-	158.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hydroxychlor	OC1=CC=C(C=C1)C(C1=CC=C(O)C=C1)C(Cl)(Cl)Cl	3779.3	Standard polar	33892256
Hydroxychlor	OC1=CC=C(C=C1)C(C1=CC=C(O)C=C1)C(Cl)(Cl)Cl	2517.0	Standard non polar	33892256
Hydroxychlor	OC1=CC=C(C=C1)C(C1=CC=C(O)C=C1)C(Cl)(Cl)Cl	2630.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxychlor GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-1910000000-b3eb878ad0afad7c9023	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxychlor GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxychlor GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxychlor GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxychlor GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxychlor GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxychlor 10V, Positive-QTOF	splash10-014i-0009000000-62fd9304d9b7ea528cee	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxychlor 20V, Positive-QTOF	splash10-014i-0039000000-dca0c4c29cec7c12129e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxychlor 40V, Positive-QTOF	splash10-00kb-4690000000-0d6d4abc11dcb916e7bf	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxychlor 10V, Negative-QTOF	splash10-03di-0009000000-a7d8b7234d9a6d09d429	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxychlor 20V, Negative-QTOF	splash10-03di-2019000000-33cb291ec71b48d373eb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxychlor 40V, Negative-QTOF	splash10-004l-6290000000-db6e236f45b522ca1e48	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxychlor 10V, Positive-QTOF	splash10-014i-0009000000-26fd052d81973662935a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxychlor 20V, Positive-QTOF	splash10-014i-1009000000-c5f0b4867073b53a851a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxychlor 40V, Positive-QTOF	splash10-00dj-4950000000-2b4e56d7adf288e645f1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxychlor 10V, Negative-QTOF	splash10-03di-0009000000-50c13e52ba6a4102c31b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxychlor 20V, Negative-QTOF	splash10-03di-2049000000-33034a807358ea49d5b7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxychlor 40V, Negative-QTOF	splash10-002f-6192000000-b8a5e536524a0a211fc2	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

68781

KEGG Compound ID

C14136

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

HPTE

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

34025

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]

Showing metabocard for Hydroxychlor (HMDB0253260)

MOL for HMDB0253260 (Hydroxychlor)

3D MOL for HMDB0253260 (Hydroxychlor)

3D SDF for HMDB0253260 (Hydroxychlor)

3D-SDF for HMDB0253260 (Hydroxychlor)

PDB for HMDB0253260 (Hydroxychlor)

3D PDB for HMDB0253260 (Hydroxychlor)

SMILES for HMDB0253260 (Hydroxychlor)

INCHI for HMDB0253260 (Hydroxychlor)

Structure for HMDB0253260 (Hydroxychlor)

3D Structure for HMDB0253260 (Hydroxychlor)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra