Hmdb loader

Showing metabocard for Octachlorostyrene (HMDB0255891)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 15:50:59 UTC
Update Date2021-09-26 23:11:07 UTC
HMDB IDHMDB0255891
Secondary Accession NumbersNone
Metabolite Identification
Common NameOctachlorostyrene
Description1,2,3,4,5-pentachloro-6-(1,2,2-trichloroethenyl)benzene 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 1,2,3,4,5-pentachloro-6-(1,2,2-trichloroethenyl)benzene. This compound has been identified in human blood as reported by (PMID: 31557052 ). Octachlorostyrene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Octachlorostyrene 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0255891 (Octachlorostyrene)

  Mrv1572004191602132D          

 16 16  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
    0.7145    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
    2.1434    1.2375    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
    0.0000    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
    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
    2.1434    2.0625    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
   -0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  4  2  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16  8  1  0  0  0  0
M  END
Download

3D MOL for HMDB0255891 (Octachlorostyrene)

HMDB0255891
     RDKit          3D
Octachlorostyrene
 16 16  0  0  0  0  0  0  0  0999 V2000
    4.3522   -0.6106    0.7541 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6369   -0.3438    0.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8470   -0.0877    2.4307 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8924   -0.3675   -0.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6741   -0.6800   -1.7550 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4592   -0.1013   -0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4529   -1.0161   -0.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2059   -2.5035   -1.3681 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8090   -0.7837   -0.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9256   -1.9811   -1.3935 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2997    0.3871   -0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0309    0.6307   -0.2212 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4249    1.2979    0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0573    2.7768    0.9972 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0485    1.0523    0.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9810    2.3306    0.9955 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 15  6  1  0
M  END
Download

3D SDF for HMDB0255891 (Octachlorostyrene)

  Mrv1572004191602132D          

 16 16  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
    0.7145    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
    2.1434    1.2375    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
    0.0000    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
    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
    2.1434    2.0625    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
   -0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  4  2  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255891

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC(Cl)=C(Cl)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C8Cl8/c9-2-1(4(11)8(15)16)3(10)6(13)7(14)5(2)12

> <INCHI_KEY>
RUYUCCQRWINUHE-UHFFFAOYSA-N

> <FORMULA>
C8Cl8

> <MOLECULAR_WEIGHT>
379.69

> <EXACT_MASS>
375.7508216

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
29.49938655767379

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3,4,5-pentachloro-6-(1,2,2-trichloroethenyl)benzene

> <ALOGPS_LOGP>
6.75

> <JCHEM_LOGP>
6.638562751

> <ALOGPS_LOGS>
-8.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
84.8841

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.47e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,4,5-pentachloro-6-(1,2,2-trichloroethenyl)benzene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0255891 (Octachlorostyrene)

HMDB0255891
     RDKit          3D
Octachlorostyrene
 16 16  0  0  0  0  0  0  0  0999 V2000
    4.3522   -0.6106    0.7541 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6369   -0.3438    0.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8470   -0.0877    2.4307 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8924   -0.3675   -0.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6741   -0.6800   -1.7550 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4592   -0.1013   -0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4529   -1.0161   -0.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2059   -2.5035   -1.3681 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8090   -0.7837   -0.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9256   -1.9811   -1.3935 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2997    0.3871   -0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0309    0.6307   -0.2212 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4249    1.2979    0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0573    2.7768    0.9972 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0485    1.0523    0.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9810    2.3306    0.9955 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 15  6  1  0
M  END
Download

PDB for HMDB0255891 (Octachlorostyrene)

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       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   2.310   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  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    9 Cl   UNK     0       1.334   3.850   0.000  0.00  0.00          Cl+0
HETATM   10 Cl   UNK     0       4.001  -0.770   0.000  0.00  0.00          Cl+0
HETATM   11 Cl   UNK     0       4.001   3.850   0.000  0.00  0.00          Cl+0
HETATM   12 Cl   UNK     0      -1.334   2.310   0.000  0.00  0.00          Cl+0
HETATM   13 Cl   UNK     0       1.334  -2.310   0.000  0.00  0.00          Cl+0
HETATM   14 Cl   UNK     0      -1.334  -0.770   0.000  0.00  0.00          Cl+0
HETATM   15 Cl   UNK     0       6.668   2.310   0.000  0.00  0.00          Cl+0
HETATM   16 Cl   UNK     0       5.335  -0.000   0.000  0.00  0.00          Cl+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    9                                                  
CONECT    3    1    6   10                                                  
CONECT    4    1    8   11                                                  
CONECT    5    2    7   12                                                  
CONECT    6    3    7   13                                                  
CONECT    7    5    6   14                                                  
CONECT    8    4   15   16                                                  
CONECT    9    2                                                            
CONECT   10    3                                                            
CONECT   11    4                                                            
CONECT   12    5                                                            
CONECT   13    6                                                            
CONECT   14    7                                                            
CONECT   15    8                                                            
CONECT   16    8                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END
Download

3D PDB for HMDB0255891 (Octachlorostyrene)

COMPND    HMDB0255891
HETATM    1 CL1  UNL     1       4.352  -0.611   0.754  1.00  0.00          CL  
HETATM    2  C1  UNL     1       2.637  -0.344   0.872  1.00  0.00           C  
HETATM    3 CL2  UNL     1       1.847  -0.088   2.431  1.00  0.00          CL  
HETATM    4  C2  UNL     1       1.892  -0.368  -0.206  1.00  0.00           C  
HETATM    5 CL3  UNL     1       2.674  -0.680  -1.755  1.00  0.00          CL  
HETATM    6  C3  UNL     1       0.459  -0.101  -0.176  1.00  0.00           C  
HETATM    7  C4  UNL     1      -0.453  -1.016  -0.703  1.00  0.00           C  
HETATM    8 CL4  UNL     1       0.206  -2.504  -1.368  1.00  0.00          CL  
HETATM    9  C5  UNL     1      -1.809  -0.784  -0.712  1.00  0.00           C  
HETATM   10 CL5  UNL     1      -2.926  -1.981  -1.393  1.00  0.00          CL  
HETATM   11  C6  UNL     1      -2.300   0.387  -0.187  1.00  0.00           C  
HETATM   12 CL6  UNL     1      -4.031   0.631  -0.221  1.00  0.00          CL  
HETATM   13  C7  UNL     1      -1.425   1.298   0.335  1.00  0.00           C  
HETATM   14 CL7  UNL     1      -2.057   2.777   0.997  1.00  0.00          CL  
HETATM   15  C8  UNL     1      -0.048   1.052   0.338  1.00  0.00           C  
HETATM   16 CL8  UNL     1       0.981   2.331   0.995  1.00  0.00          CL  
CONECT    1    2
CONECT    2    3    4    4
CONECT    4    5    6
CONECT    6    7    7   15
CONECT    7    8    9
CONECT    9   10   11   11
CONECT   11   12   13
CONECT   13   14   15   15
CONECT   15   16
END
Download

SMILES for HMDB0255891 (Octachlorostyrene)

ClC(Cl)=C(Cl)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl
Download

INCHI for HMDB0255891 (Octachlorostyrene)

InChI=1S/C8Cl8/c9-2-1(4(11)8(15)16)3(10)6(13)7(14)5(2)12
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
OctachlorostyreneMeSH
Chemical FormulaC8Cl8
Average Molecular Weight379.69
Monoisotopic Molecular Weight375.7508216
IUPAC Name1,2,3,4,5-pentachloro-6-(1,2,2-trichloroethenyl)benzene
Traditional Name1,2,3,4,5-pentachloro-6-(1,2,2-trichloroethenyl)benzene
CAS Registry NumberNot Available
SMILES
ClC(Cl)=C(Cl)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl
InChI Identifier
InChI=1S/C8Cl8/c9-2-1(4(11)8(15)16)3(10)6(13)7(14)5(2)12
InChI KeyRUYUCCQRWINUHE-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
  • Chloroalkene
  • Haloalkene
  • Vinyl halide
  • Vinyl chloride
  • Hydrocarbon derivative
  • Organochloride
  • Organohalogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
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
logP6.75ALOGPS
logP6.64ChemAxon
logS-8.4ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity84.88 m³·mol⁻¹ChemAxon
Polarizability29.5 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 ID31717
KEGG Compound IDC18148
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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 ]