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Showing metabocard for 1,2,4,5-Tetrachlorobenzene (HMDB0244145)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:19:50 UTC
Update Date2021-09-26 22:51:42 UTC
HMDB IDHMDB0244145
Secondary Accession NumbersNone
Metabolite Identification
Common Name1,2,4,5-Tetrachlorobenzene
Description1,2,4,5-tetrachlorobenzene belongs to the class of organic compounds known as chlorobenzenes. Chlorobenzenes are compounds containing one or more chlorine atoms attached to a benzene moiety. Based on a literature review very few articles have been published on 1,2,4,5-tetrachlorobenzene. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,2,4,5-tetrachlorobenzene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,2,4,5-Tetrachlorobenzene 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 HMDB0244145 (1,2,4,5-Tetrachlorobenzene)


  Mrv1572004191601112D          

 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
    0.0000    0.0000    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
    1.4289   -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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  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
   -0.7145    1.2375    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
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
M  END
Download

3D MOL for HMDB0244145 (1,2,4,5-Tetrachlorobenzene)

HMDB0244145
     RDKit          3D
1,2,4,5-Tetrachlorobenzene
 12 12  0  0  0  0  0  0  0  0999 V2000
    2.5992   -1.7596    0.1248 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1365   -0.8033    0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1116   -1.3785   -0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2307   -0.5932   -0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8208   -1.3204   -0.1570 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1527    0.7818   -0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5776    1.7956   -0.1235 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0917    1.3730    0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2331    0.5739    0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8171    1.3180    0.1568 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1552   -2.4528   -0.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1710    2.4654    0.0253 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  1  0
  4  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
  9  2  1  0
  3 11  1  0
  8 12  1  0
M  END
Download

3D SDF for HMDB0244145 (1,2,4,5-Tetrachlorobenzene)


  Mrv1572004191601112D          

 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
    0.0000    0.0000    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
    1.4289   -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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  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
   -0.7145    1.2375    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
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244145

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H2Cl4/c7-3-1-4(8)6(10)2-5(3)9/h1-2H

> <INCHI_KEY>
JHBKHLUZVFWLAG-UHFFFAOYSA-N

> <FORMULA>
C6H2Cl4

> <MOLECULAR_WEIGHT>
215.88

> <EXACT_MASS>
213.8910609

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
17.622821234881673

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4,5-tetrachlorobenzene

> <ALOGPS_LOGP>
4.61

> <JCHEM_LOGP>
4.389424521333333

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
45.2772

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,4,5-tetrachlorobenzene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0244145 (1,2,4,5-Tetrachlorobenzene)

HMDB0244145
     RDKit          3D
1,2,4,5-Tetrachlorobenzene
 12 12  0  0  0  0  0  0  0  0999 V2000
    2.5992   -1.7596    0.1248 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1365   -0.8033    0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1116   -1.3785   -0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2307   -0.5932   -0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8208   -1.3204   -0.1570 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1527    0.7818   -0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5776    1.7956   -0.1235 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0917    1.3730    0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2331    0.5739    0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8171    1.3180    0.1568 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1552   -2.4528   -0.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1710    2.4654    0.0253 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  1  0
  4  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
  9  2  1  0
  3 11  1  0
  8 12  1  0
M  END
Download

PDB for HMDB0244145 (1,2,4,5-Tetrachlorobenzene)

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   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       2.667  -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  -0.770   0.000  0.00  0.00           C+0
HETATM    7 Cl   UNK     0       1.334   3.850   0.000  0.00  0.00          Cl+0
HETATM    8 Cl   UNK     0       4.001  -0.770   0.000  0.00  0.00          Cl+0
HETATM    9 Cl   UNK     0      -1.334   2.310   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    3    4                                                       
CONECT    2    5    6                                                       
CONECT    3    1    5    7                                                  
CONECT    4    1    6    8                                                  
CONECT    5    2    3    9                                                  
CONECT    6    2    4   10                                                  
CONECT    7    3                                                            
CONECT    8    4                                                            
CONECT    9    5                                                            
CONECT   10    6                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0244145 (1,2,4,5-Tetrachlorobenzene)

COMPND    HMDB0244145
HETATM    1 CL1  UNL     1       2.599  -1.760   0.125  1.00  0.00          CL  
HETATM    2  C1  UNL     1       1.136  -0.803   0.054  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.112  -1.378  -0.015  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.231  -0.593  -0.069  1.00  0.00           C  
HETATM    5 CL2  UNL     1      -2.821  -1.320  -0.157  1.00  0.00          CL  
HETATM    6  C4  UNL     1      -1.153   0.782  -0.055  1.00  0.00           C  
HETATM    7 CL3  UNL     1      -2.578   1.796  -0.123  1.00  0.00          CL  
HETATM    8  C5  UNL     1       0.092   1.373   0.014  1.00  0.00           C  
HETATM    9  C6  UNL     1       1.233   0.574   0.069  1.00  0.00           C  
HETATM   10 CL4  UNL     1       2.817   1.318   0.157  1.00  0.00          CL  
HETATM   11  H1  UNL     1      -0.155  -2.453  -0.024  1.00  0.00           H  
HETATM   12  H2  UNL     1       0.171   2.465   0.025  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    3    9
CONECT    3    4   11
CONECT    4    5    6    6
CONECT    6    7    8
CONECT    8    9    9   12
CONECT    9   10
END
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SMILES for HMDB0244145 (1,2,4,5-Tetrachlorobenzene)

ClC1=CC(Cl)=C(Cl)C=C1Cl
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INCHI for HMDB0244145 (1,2,4,5-Tetrachlorobenzene)

InChI=1S/C6H2Cl4/c7-3-1-4(8)6(10)2-5(3)9/h1-2H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,2,4,5-TetrachlorbenzolChEBI
S-TetrachlorobenzeneChEBI
Chemical FormulaC6H2Cl4
Average Molecular Weight215.88
Monoisotopic Molecular Weight213.8910609
IUPAC Name1,2,4,5-tetrachlorobenzene
Traditional Name1,2,4,5-tetrachlorobenzene
CAS Registry NumberNot Available
SMILES
ClC1=CC(Cl)=C(Cl)C=C1Cl
InChI Identifier
InChI=1S/C6H2Cl4/c7-3-1-4(8)6(10)2-5(3)9/h1-2H
InChI KeyJHBKHLUZVFWLAG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as chlorobenzenes. Chlorobenzenes are compounds containing one or more chlorine atoms attached to a benzene moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassHalobenzenes
Direct ParentChlorobenzenes
Alternative Parents
Substituents
  • 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
logP4.61ALOGPS
logP4.39ChemAxon
logS-4.7ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity45.28 m³·mol⁻¹ChemAxon
Polarizability17.62 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+136.83430932474
DeepCCS[M-H]-133.43730932474
DeepCCS[M-2H]-170.4530932474
DeepCCS[M+Na]+145.86830932474
AllCCS[M+H]+135.032859911
AllCCS[M+H-H2O]+131.032859911
AllCCS[M+NH4]+138.732859911
AllCCS[M+Na]+139.832859911
AllCCS[M-H]-115.732859911
AllCCS[M+Na-2H]-117.132859911
AllCCS[M+HCOO]-118.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,2,4,5-TetrachlorobenzeneClC1=CC(Cl)=C(Cl)C=C1Cl1812.4Standard polar33892256
1,2,4,5-TetrachlorobenzeneClC1=CC(Cl)=C(Cl)C=C1Cl1314.2Standard non polar33892256
1,2,4,5-TetrachlorobenzeneClC1=CC(Cl)=C(Cl)C=C1Cl1347.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,2,4,5-Tetrachlorobenzene GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-0090000000-f2a7437cdded69fdd0cb2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,2,4,5-Tetrachlorobenzene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,4,5-Tetrachlorobenzene 10V, Positive-QTOFsplash10-03di-0090000000-6da5482ffeea898ef8922016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,4,5-Tetrachlorobenzene 20V, Positive-QTOFsplash10-03di-0090000000-7eb40de4070f4e71516d2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,4,5-Tetrachlorobenzene 40V, Positive-QTOFsplash10-03di-0090000000-aef9b2113a220d625ee02016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,4,5-Tetrachlorobenzene 10V, Negative-QTOFsplash10-03di-0090000000-504dbfb525bfd5ba6bd32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,4,5-Tetrachlorobenzene 20V, Negative-QTOFsplash10-03di-0090000000-504dbfb525bfd5ba6bd32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,4,5-Tetrachlorobenzene 40V, Negative-QTOFsplash10-03di-0090000000-599eec3e3cd0a4338a152016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,4,5-Tetrachlorobenzene 10V, Positive-QTOFsplash10-03di-0090000000-b2f09e5e5cdd061a44d92021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,4,5-Tetrachlorobenzene 20V, Positive-QTOFsplash10-03di-0090000000-b2f09e5e5cdd061a44d92021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,4,5-Tetrachlorobenzene 40V, Positive-QTOFsplash10-03di-0090000000-b2f09e5e5cdd061a44d92021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,4,5-Tetrachlorobenzene 10V, Negative-QTOFsplash10-03di-0090000000-32dcb7dd347c0d74fe1b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,4,5-Tetrachlorobenzene 20V, Negative-QTOFsplash10-03di-0090000000-32dcb7dd347c0d74fe1b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2,4,5-Tetrachlorobenzene 40V, Negative-QTOFsplash10-03di-0090000000-32dcb7dd347c0d74fe1b2021-10-12Wishart 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 ID21106163
KEGG Compound IDNot Available
BioCyc IDCPD-10620
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID36697
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 ]