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Showing metabocard for Tetrachloro-m-xylene (HMDB0245478)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:32:36 UTC
Update Date2021-09-26 22:53:57 UTC
HMDB IDHMDB0245478
Secondary Accession NumbersNone
Metabolite Identification
Common NameTetrachloro-m-xylene
DescriptionTetrachloro-m-xylene belongs to the class of organic compounds known as m-xylenes. These are aromatic compounds that contain a m-xylene moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 3-positions. Based on a literature review a small amount of articles have been published on Tetrachloro-m-xylene. This compound has been identified in human blood as reported by (PMID: 31557052 ). Tetrachloro-m-xylene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Tetrachloro-m-xylene 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 HMDB0245478 (Tetrachloro-m-xylene)

  Mrv1652309112100322D          

 12 12  0  0  0  0            999 V2000
    0.7145    2.0625    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    0.8250    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 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
    2.1434   -0.4125    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  2  1  0  0  0  0
  2  3  2  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
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 10  1  0  0  0  0
  4 11  1  0  0  0  0
  3 12  1  0  0  0  0
M  END
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3D MOL for HMDB0245478 (Tetrachloro-m-xylene)

HMDB0245478
     RDKit          3D
Tetrachloro-m-xylene
 18 18  0  0  0  0  0  0  0  0999 V2000
   -2.3142   -1.2869   -0.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1639   -0.3587   -0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1430   -0.8112   -0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3925   -2.5192   -0.4640 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1953    0.0585    0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5856   -0.4467   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9998    1.4019    0.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3631    2.4923    0.5317 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3007    1.8578    0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5807    3.5603    0.6315 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492    0.9862    0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0021    1.5659    0.1805 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0001   -2.3319   -0.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6919   -1.2827   -1.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1439   -1.0537    0.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3085    0.2495    0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.6747   -1.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6530   -1.4066    0.5569 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
  7  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 11  2  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  6 16  1  0
  6 17  1  0
  6 18  1  0
M  END
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3D SDF for HMDB0245478 (Tetrachloro-m-xylene)

  Mrv1652309112100322D          

 12 12  0  0  0  0            999 V2000
    0.7145    2.0625    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    0.8250    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 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
    2.1434   -0.4125    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  2  1  0  0  0  0
  2  3  2  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
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 10  1  0  0  0  0
  4 11  1  0  0  0  0
  3 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245478

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(Cl)C(Cl)=C(Cl)C(C)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C8H6Cl4/c1-3-5(9)4(2)7(11)8(12)6(3)10/h1-2H3

> <INCHI_KEY>
NTUBJKOTTSFEEV-UHFFFAOYSA-N

> <FORMULA>
C8H6Cl4

> <MOLECULAR_WEIGHT>
243.94

> <EXACT_MASS>
241.922361

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
21.52629424706561

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,5-tetrachloro-4,6-dimethylbenzene

> <ALOGPS_LOGP>
5.71

> <JCHEM_LOGP>
5.4162672999999995

> <ALOGPS_LOGS>
-5.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
55.3596

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.43e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrachloro-m-xylene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0245478 (Tetrachloro-m-xylene)

HMDB0245478
     RDKit          3D
Tetrachloro-m-xylene
 18 18  0  0  0  0  0  0  0  0999 V2000
   -2.3142   -1.2869   -0.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1639   -0.3587   -0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1430   -0.8112   -0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3925   -2.5192   -0.4640 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1953    0.0585    0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5856   -0.4467   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9998    1.4019    0.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3631    2.4923    0.5317 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3007    1.8578    0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5807    3.5603    0.6315 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492    0.9862    0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0021    1.5659    0.1805 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0001   -2.3319   -0.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6919   -1.2827   -1.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1439   -1.0537    0.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3085    0.2495    0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.6747   -1.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6530   -1.4066    0.5569 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
  7  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 11  2  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  6 16  1  0
  6 17  1  0
  6 18  1  0
M  END
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PDB for HMDB0245478 (Tetrachloro-m-xylene)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+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   1.540   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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+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
HETATM   11  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   12 Cl   UNK     0       4.001   2.310   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   12                                                  
CONECT    4    3    5   11                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7    9                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7                                                            
CONECT    9    6                                                            
CONECT   10    5                                                            
CONECT   11    4                                                            
CONECT   12    3                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0245478 (Tetrachloro-m-xylene)

COMPND    HMDB0245478
HETATM    1  C1  UNL     1      -2.314  -1.287  -0.326  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.164  -0.359  -0.115  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.143  -0.811  -0.155  1.00  0.00           C  
HETATM    4 CL1  UNL     1       0.392  -2.519  -0.464  1.00  0.00          CL  
HETATM    5  C4  UNL     1       1.195   0.059   0.041  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.586  -0.447  -0.006  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.000   1.402   0.284  1.00  0.00           C  
HETATM    8 CL2  UNL     1       2.363   2.492   0.532  1.00  0.00          CL  
HETATM    9  C7  UNL     1      -0.301   1.858   0.325  1.00  0.00           C  
HETATM   10 CL3  UNL     1      -0.581   3.560   0.631  1.00  0.00          CL  
HETATM   11  C8  UNL     1      -1.349   0.986   0.128  1.00  0.00           C  
HETATM   12 CL4  UNL     1      -3.002   1.566   0.180  1.00  0.00          CL  
HETATM   13  H1  UNL     1      -2.000  -2.332  -0.056  1.00  0.00           H  
HETATM   14  H2  UNL     1      -2.692  -1.283  -1.350  1.00  0.00           H  
HETATM   15  H3  UNL     1      -3.144  -1.054   0.391  1.00  0.00           H  
HETATM   16  H4  UNL     1       3.308   0.249   0.441  1.00  0.00           H  
HETATM   17  H5  UNL     1       2.906  -0.675  -1.038  1.00  0.00           H  
HETATM   18  H6  UNL     1       2.653  -1.407   0.557  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    3   11
CONECT    3    4    5
CONECT    5    6    7    7
CONECT    6   16   17   18
CONECT    7    8    9
CONECT    9   10   11   11
CONECT   11   12
END
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SMILES for HMDB0245478 (Tetrachloro-m-xylene)

CC1=C(Cl)C(Cl)=C(Cl)C(C)=C1Cl
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INCHI for HMDB0245478 (Tetrachloro-m-xylene)

InChI=1S/C8H6Cl4/c1-3-5(9)4(2)7(11)8(12)6(3)10/h1-2H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC8H6Cl4
Average Molecular Weight243.94
Monoisotopic Molecular Weight241.922361
IUPAC Name1,2,3,5-tetrachloro-4,6-dimethylbenzene
Traditional Nametetrachloro-m-xylene
CAS Registry NumberNot Available
SMILES
CC1=C(Cl)C(Cl)=C(Cl)C(C)=C1Cl
InChI Identifier
InChI=1S/C8H6Cl4/c1-3-5(9)4(2)7(11)8(12)6(3)10/h1-2H3
InChI KeyNTUBJKOTTSFEEV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as m-xylenes. These are aromatic compounds that contain a m-xylene moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 3-positions.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassXylenes
Direct Parentm-Xylenes
Alternative Parents
Substituents
  • M-xylene
  • Halobenzene
  • Chlorobenzene
  • Aryl halide
  • Aryl chloride
  • Hydrocarbon derivative
  • Organochloride
  • Organohalogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot 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
logP5.71ALOGPS
logP5.42ChemAxon
logS-5.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity55.36 m³·mol⁻¹ChemAxon
Polarizability21.53 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
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 ID63327
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkTetrachloro-m-xylene
METLIN IDNot Available
PubChem Compound70139
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 ]