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Showing metabocard for Hexachlorocyclopentadiene (HMDB0253119)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 11:19:30 UTC
Update Date2021-09-26 23:06:08 UTC
HMDB IDHMDB0253119
Secondary Accession NumbersNone
Metabolite Identification
Common NameHexachlorocyclopentadiene
DescriptionHexachlorocyclopentadiene belongs to the class of organic compounds known as vinyl chlorides. These are vinyl halides in which a chlorine atom is bonded to an sp2-hybridised carbon atom. Only two of these pesticides, endosulfan and pentac, are currently registered for use in the United States. The effects of HCCPD on the adrenal glands may be a reflection of its ability to combine with the unsaturated carbons in sterols produced by this gland. Hexachlorocyclopentadiene is possibly neutral. Hexachlorocyclopentadiene is a potentially toxic compound. Eye exposure can cause redness, pain, blurred vision, and severe deep burns. This compound has been identified in human blood as reported by (PMID: 31557052 ). Hexachlorocyclopentadiene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Hexachlorocyclopentadiene 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 HMDB0253119 (Hexachlorocyclopentadiene)

  Mrv0541 02241204182D          

 11 11  0  0  0  0            999 V2000
   -0.3297   -0.8227    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157    1.7274    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    1.7274    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    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  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
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3D MOL for HMDB0253119 (Hexachlorocyclopentadiene)

HMDB0253119
     RDKit          3D
Hexachlorocyclopentadiene
 11 11  0  0  0  0  0  0  0  0999 V2000
    2.6545    1.2089   -0.8964 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1219    0.5112   -0.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9212   -0.7411   -0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1987   -1.9637    0.0006 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4947   -0.9054    0.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6688   -1.3912    2.0466 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2908   -2.1361   -0.6778 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0960    0.4231    0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8017    0.8517    0.4008 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1390    1.2225   -0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4053    2.9201   -0.6487 Cl  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  1  0
  5  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 10  2  1  0
M  END
Download

3D SDF for HMDB0253119 (Hexachlorocyclopentadiene)

  Mrv0541 02241204182D          

 11 11  0  0  0  0            999 V2000
   -0.3297   -0.8227    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157    1.7274    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    1.7274    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    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  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253119

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C5Cl6/c6-1-2(7)4(9)5(10,11)3(1)8

> <INCHI_KEY>
VUNCWTMEJYMOOR-UHFFFAOYSA-N

> <FORMULA>
C5Cl6

> <MOLECULAR_WEIGHT>
272.772

> <EXACT_MASS>
269.813116242

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
20.233573886099812

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexachlorocyclopenta-1,3-diene

> <ALOGPS_LOGP>
4.85

> <JCHEM_LOGP>
3.568980819666667

> <ALOGPS_LOGS>
-5.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
54.007000000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexachlorocyclopentadiene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0253119 (Hexachlorocyclopentadiene)

HMDB0253119
     RDKit          3D
Hexachlorocyclopentadiene
 11 11  0  0  0  0  0  0  0  0999 V2000
    2.6545    1.2089   -0.8964 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1219    0.5112   -0.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9212   -0.7411   -0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1987   -1.9637    0.0006 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4947   -0.9054    0.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6688   -1.3912    2.0466 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2908   -2.1361   -0.6778 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0960    0.4231    0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8017    0.8517    0.4008 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1390    1.2225   -0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4053    2.9201   -0.6487 Cl  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  1  0
  5  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 10  2  1  0
M  END
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PDB for HMDB0253119 (Hexachlorocyclopentadiene)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1 Cl   UNK     0      -0.615  -1.536   0.000  0.00  0.00          Cl+0
HETATM    2  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    4 Cl   UNK     0      -1.651   1.651   0.000  0.00  0.00          Cl+0
HETATM    5  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    6 Cl   UNK     0       0.029   3.224   0.000  0.00  0.00          Cl+0
HETATM    7 Cl   UNK     0       2.090   3.224   0.000  0.00  0.00          Cl+0
HETATM    8  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    9 Cl   UNK     0       3.770   1.651   0.000  0.00  0.00          Cl+0
HETATM   10  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM   11 Cl   UNK     0       2.735  -1.536   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8    2   11                                                  
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0253119 (Hexachlorocyclopentadiene)

COMPND    HMDB0253119
HETATM    1 CL1  UNL     1       2.654   1.209  -0.896  1.00  0.00          CL  
HETATM    2  C1  UNL     1       1.122   0.511  -0.382  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.921  -0.741  -0.023  1.00  0.00           C  
HETATM    4 CL2  UNL     1       2.199  -1.964   0.001  1.00  0.00          CL  
HETATM    5  C3  UNL     1      -0.495  -0.905   0.331  1.00  0.00           C  
HETATM    6 CL3  UNL     1      -0.669  -1.391   2.047  1.00  0.00          CL  
HETATM    7 CL4  UNL     1      -1.291  -2.136  -0.678  1.00  0.00          CL  
HETATM    8  C4  UNL     1      -1.096   0.423   0.131  1.00  0.00           C  
HETATM    9 CL5  UNL     1      -2.802   0.852   0.401  1.00  0.00          CL  
HETATM   10  C5  UNL     1      -0.139   1.222  -0.282  1.00  0.00           C  
HETATM   11 CL6  UNL     1      -0.405   2.920  -0.649  1.00  0.00          CL  
CONECT    1    2
CONECT    2    3    3   10
CONECT    3    4    5
CONECT    5    6    7    8
CONECT    8    9   10   10
CONECT   10   11
END
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SMILES for HMDB0253119 (Hexachlorocyclopentadiene)

ClC1=C(Cl)C(Cl)(Cl)C(Cl)=C1Cl
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INCHI for HMDB0253119 (Hexachlorocyclopentadiene)

InChI=1S/C5Cl6/c6-1-2(7)4(9)5(10,11)3(1)8
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC5Cl6
Average Molecular Weight272.772
Monoisotopic Molecular Weight269.813116242
IUPAC Namehexachlorocyclopenta-1,3-diene
Traditional Namehexachlorocyclopentadiene
CAS Registry NumberNot Available
SMILES
ClC1=C(Cl)C(Cl)(Cl)C(Cl)=C1Cl
InChI Identifier
InChI=1S/C5Cl6/c6-1-2(7)4(9)5(10,11)3(1)8
InChI KeyVUNCWTMEJYMOOR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as vinyl chlorides. These are vinyl halides in which a chlorine atom is bonded to an sp2-hybridised carbon atom.
KingdomOrganic compounds
Super ClassOrganohalogen compounds
ClassVinyl halides
Sub ClassVinyl chlorides
Direct ParentVinyl chlorides
Alternative Parents
Substituents
  • Chloroalkene
  • Haloalkene
  • Vinyl chloride
  • Hydrocarbon derivative
  • Organochloride
  • Alkyl halide
  • Alkyl chloride
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic 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
PropertyValueSource
logP4.85ALOGPS
logP3.57ChemAxon
logS-5.4ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity54.01 m³·mol⁻¹ChemAxon
Polarizability20.23 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkHexachlorocyclopentadiene
METLIN IDNot Available
PubChem Compound6478
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 ]