2,3,4,5-Tetrachloro-o-quinone (CED0191112)

Record Information
Version1.0
Creation Date2016-05-25 02:34:18 UTC
Update Date2026-08-23 03:20:26 UTC
Accession NumberCHEM020908
Identification
Common Name2,3,4,5-Tetrachloro-o-quinone
ClassSmall Molecule
Description
2,3,4,5-Tetrachloro-o-quinone is an organic compound with the formula C6Cl4O2 and an average molecular weight of 245.86 g/mol. 2,3,4,5-Tetrachloro-o-quinone belongs to the carbonyl compounds, a subclass of organooxygen compounds within the organic compounds. This substance is found in or released from one recorded source, which is electrical and electronic equipment specifically amplifiers.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3456-tetrachloro-[12]BenzoquinoneChEMBL
2-ChloranilMeSH
O-ChloranilMeSH
3,4,5,6-tetrachloro-1,2-BenzoquinoneMeSH
tetrachloro-O-BenzoquinoneMeSH
Chemical FormulaC6Cl4O2
Average Molecular Mass245.860 g/mol
Monoisotopic Mass243.865 g/mol
CAS Registry Number2435-53-2
IUPAC Nametetrachlorocyclohexa-3,5-diene-1,2-dione
Traditional Nametetrachlorocyclohexa-3,5-diene-1,2-dione
SMILESClC1=C(Cl)C(=O)C(=O)C(Cl)=C1Cl
InChI IdentifierInChI=1S/C6Cl4O2/c7-1-2(8)4(10)6(12)5(11)3(1)9
InChI KeyVRGCYEIGVVTZCC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as o-benzoquinones. These are benzoquinones where the two C=O groups are attached at the 1- and 2-positions, respectively.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentO-benzoquinones
Alternative Parents
Substituents
  • O-benzoquinone
  • Alpha-haloketone
  • Alpha-chloroketone
  • Vinylogous halide
  • Chloroalkene
  • Haloalkene
  • Vinyl halide
  • Vinyl chloride
  • Organic oxide
  • Hydrocarbon derivative
  • Organochloride
  • Organohalogen compound
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0021 g/LALOGPS
logP2.9ALOGPS
logP2.58ChemAxon
logS-5.1ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity50.19 m³·mol⁻¹ChemAxon
Polarizability18.3 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-0090000000-57db610976444270f62bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-0090000000-57db610976444270f62bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-0090000000-57db610976444270f62bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-0090000000-4b276c0959743acc967eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-0090000000-4b276c0959743acc967eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-0090000000-4b276c0959743acc967eNot AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
708.0Log mg/kg[400:1300]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
505AmplifiersElectrical & Electronic EquipmentNot Available
638Decorating TextilesTextiles, leather & furnishingsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Liver carboxylesterase 1 structureClick to view 3D structureLiver carboxylesterase 1P23141HumansPredicted (SEA)3.65891
Cholinesterase structureClick to view 3D structureCholinesteraseP06276HumansPredicted (SEA)20.0851
Acetylcholinesterase structureClick to view 3D structureAcetylcholinesteraseP22303HumansPredicted (SEA)38.5354
Click to view 3D structureCocaine esteraseO00748HumansPredicted (SEA)0.467095
Click to view 3D structureLiver carboxylesterase 1P12337Oryctolagus cuniculusPredicted (SEA)0.233548
Click to view 3D structureGenome polyproteinP29990dengue virus type 2Predicted (SEA)73.7232
Replicase polyprotein 1ab structureClick to view 3D structureReplicase polyprotein 1abP0DTD1SARS-CoV-2Predicted (SEA)255.501
Dual specificity protein phosphatase 3 structureClick to view 3D structureDual specificity protein phosphatase 3P51452HumansPredicted (SEA)452.693
Toll-like receptor 9 structureClick to view 3D structureToll-like receptor 9Q9NR96HumansPredicted (SEA)439.459
DEP domain-containing mTOR-interacting protein structureClick to view 3D structureDEP domain-containing mTOR-interacting proteinQ8TB45HumansPredicted (SEA)0.311397
M-phase inducer phosphatase 2 structureClick to view 3D structureM-phase inducer phosphatase 2P30305HumansPredicted (SEA)155.543
DNA dC->dU-editing enzyme APOBEC-3G structureClick to view 3D structureDNA dC->dU-editing enzyme APOBEC-3GQ9HC16HumansPredicted (SEA)350.166
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)1514.17
Click to view 3D structureTubulin alpha chainQ27352Trypanosoma cruziPredicted (SEA)16.1148
Beta-arrestin-1 structureClick to view 3D structureBeta-arrestin-1P49407HumansPredicted (SEA)9.6533
Sphingosine 1-phosphate receptor 4 structureClick to view 3D structureSphingosine 1-phosphate receptor 4O95977HumansPredicted (SEA)1928.17
Click to view 3D structureBeta LactamaseQ932Y6Pseudomonas aeruginosaPredicted (SEA)1415.92
Indoleamine 2,3-dioxygenase 1 structureClick to view 3D structureIndoleamine 2,3-dioxygenase 1P14902HumansPredicted (SEA)1458.27
Click to view 3D structureHexokinase HKDC1Q2TB90HumansPredicted (SEA)904.53
Tyrosyl-DNA phosphodiesterase 2 structureClick to view 3D structureTyrosyl-DNA phosphodiesterase 2O95551HumansPredicted (SEA)579.587
Click to view 3D structureHeat shock factor protein 1P38532Mus musculusPredicted (SEA)3062.9
Click to view 3D structureHuman rhinovirus A proteaseQ4U254Human rhinovirus sp.Predicted (SEA)718.938
Click to view 3D structureProtein RecAP9WHJ3Mycobacterium tuberculosisPredicted (SEA)4284.35
Click to view 3D structureCarbonic anhydrase 2P9WPJ9Mycobacterium tuberculosisPredicted (SEA)187.383
Click to view 3D structureGlucose-6-phosphate dehydrogenase-6-phosphogluconolactonaseQ9BHT9Plasmodium bergheiPredicted (SEA)1955.73
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID73252
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References