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Showing metabocard for 2,3,4-Trichlorophenol (HMDB0245423)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:29:37 UTC
Update Date2021-09-26 22:53:53 UTC
HMDB IDHMDB0245423
Secondary Accession NumbersNone
Metabolite Identification
Common Name2,3,4-Trichlorophenol
Description2,3,4-Trichlorophenol, also known as 2,3,4-TCP, belongs to the class of organic compounds known as p-chlorophenols. These are chlorophenols carrying a iodine at the C4 position of the benzene ring. Based on a literature review a significant number of articles have been published on 2,3,4-Trichlorophenol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,3,4-trichlorophenol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,3,4-Trichlorophenol 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 HMDB0245423 (2,3,4-Trichlorophenol)

  Mrv1572011241503102D          

 10 10  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
    0.7145    2.0625    0.0000 O   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
   -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
  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
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
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3D MOL for HMDB0245423 (2,3,4-Trichlorophenol)

HMDB0245423
     RDKit          3D
2,3,4-Trichlorophenol
 13 13  0  0  0  0  0  0  0  0999 V2000
   -2.5670   -0.1649   -0.1496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1768   -0.1118   -0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3868   -1.2354   -0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9963   -1.1469   -0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6144    0.0668    0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3579    0.2304    0.1977 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8301    1.1896    0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6232    2.7549    0.4510 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5290    1.0882    0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4637    2.5782    0.2740 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0634   -1.0278   -0.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8684   -2.1995   -0.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6333   -2.0218   -0.1908 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
  5  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
  9  2  1  0
  1 11  1  0
  3 12  1  0
  4 13  1  0
M  END
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3D SDF for HMDB0245423 (2,3,4-Trichlorophenol)

  Mrv1572011241503102D          

 10 10  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
    0.7145    2.0625    0.0000 O   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
   -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
  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
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245423

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H3Cl3O/c7-3-1-2-4(10)6(9)5(3)8/h1-2,10H

> <INCHI_KEY>
HSQFVBWFPBKHEB-UHFFFAOYSA-N

> <FORMULA>
C6H3Cl3O

> <MOLECULAR_WEIGHT>
197.44

> <EXACT_MASS>
195.9249478

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
16.174132575796527

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,4-trichlorophenol

> <ALOGPS_LOGP>
3.78

> <JCHEM_LOGP>
3.4818145233333335

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.945576189371477

> <JCHEM_PKA_STRONGEST_BASIC>
-7.357189584392427

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
42.4533

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.73e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,4-trichlorophenol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0245423 (2,3,4-Trichlorophenol)

HMDB0245423
     RDKit          3D
2,3,4-Trichlorophenol
 13 13  0  0  0  0  0  0  0  0999 V2000
   -2.5670   -0.1649   -0.1496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1768   -0.1118   -0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3868   -1.2354   -0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9963   -1.1469   -0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6144    0.0668    0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3579    0.2304    0.1977 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8301    1.1896    0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6232    2.7549    0.4510 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5290    1.0882    0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4637    2.5782    0.2740 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0634   -1.0278   -0.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8684   -2.1995   -0.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6333   -2.0218   -0.1908 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
  5  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
  9  2  1  0
  1 11  1  0
  3 12  1  0
  4 13  1  0
M  END
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PDB for HMDB0245423 (2,3,4-Trichlorophenol)

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  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    8 Cl   UNK     0      -1.334   2.310   0.000  0.00  0.00          Cl+0
HETATM    9 Cl   UNK     0      -1.334  -0.770   0.000  0.00  0.00          Cl+0
HETATM   10 Cl   UNK     0       1.334  -2.310   0.000  0.00  0.00          Cl+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    5                                                            
CONECT    9    4                                                            
CONECT   10    3                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0245423 (2,3,4-Trichlorophenol)

COMPND    HMDB0245423
HETATM    1  O1  UNL     1      -2.567  -0.165  -0.150  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.177  -0.112  -0.073  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.387  -1.235  -0.185  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.996  -1.147  -0.105  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.614   0.067   0.089  1.00  0.00           C  
HETATM    6 CL1  UNL     1       3.358   0.230   0.198  1.00  0.00          CL  
HETATM    7  C5  UNL     1       0.830   1.190   0.201  1.00  0.00           C  
HETATM    8 CL2  UNL     1       1.623   2.755   0.451  1.00  0.00          CL  
HETATM    9  C6  UNL     1      -0.529   1.088   0.120  1.00  0.00           C  
HETATM   10 CL3  UNL     1      -1.464   2.578   0.274  1.00  0.00          CL  
HETATM   11  H1  UNL     1      -3.063  -1.028  -0.290  1.00  0.00           H  
HETATM   12  H2  UNL     1      -0.868  -2.200  -0.339  1.00  0.00           H  
HETATM   13  H3  UNL     1       1.633  -2.022  -0.191  1.00  0.00           H  
CONECT    1    2   11
CONECT    2    3    3    9
CONECT    3    4   12
CONECT    4    5    5   13
CONECT    5    6    7
CONECT    7    8    9    9
CONECT    9   10
END
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SMILES for HMDB0245423 (2,3,4-Trichlorophenol)

OC1=C(Cl)C(Cl)=C(Cl)C=C1
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INCHI for HMDB0245423 (2,3,4-Trichlorophenol)

InChI=1S/C6H3Cl3O/c7-3-1-2-4(10)6(9)5(3)8/h1-2,10H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2,3,4-TCPHMDB
Chemical FormulaC6H3Cl3O
Average Molecular Weight197.44
Monoisotopic Molecular Weight195.9249478
IUPAC Name2,3,4-trichlorophenol
Traditional Name2,3,4-trichlorophenol
CAS Registry NumberNot Available
SMILES
OC1=C(Cl)C(Cl)=C(Cl)C=C1
InChI Identifier
InChI=1S/C6H3Cl3O/c7-3-1-2-4(10)6(9)5(3)8/h1-2,10H
InChI KeyHSQFVBWFPBKHEB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as p-chlorophenols. These are chlorophenols carrying a iodine at the C4 position of the benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassHalophenols
Direct ParentP-chlorophenols
Alternative Parents
Substituents
  • 4-chlorophenol
  • 2-chlorophenol
  • 3-chlorophenol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Halobenzene
  • Chlorobenzene
  • Monocyclic benzene moiety
  • Aryl halide
  • Aryl chloride
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organochloride
  • Organohalogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID25672
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound27582
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 ]