2,3,5,6-Tetrachloro-p-terphenyl (CED0155669)

Record Information
Version1.0
Creation Date2016-05-19 02:42:52 UTC
Update Date2026-08-24 03:38:07 UTC
Accession NumberCHEM008289
Identification
Common Name2,3,5,6-Tetrachloro-p-terphenyl
ClassSmall Molecule
Description
2,3,5,6-Tetrachloro-p-terphenyl is an organic compound with the formula C7H5ClHgO2 and an average molecular weight of 357.16 g/mol. 2,3,5,6-Tetrachloro-p-terphenyl belongs to the benzoic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. The compound is associated with 11 recorded sources of release or presence. Within the category of food, food processing, and cookware, it is found in the preparation of malt, the preparation of wine or sparkling wine, food preservation, molasses and treatment of molasses, and fermentation processes for beer, among one other source. Additionally, it is linked to electrical and electronic equipment, specifically appearing in television systems, electrodes, auxiliary devices, hybrid capacitors, and conductors or conductive bodies characterised by the conductive materials.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
(p-Carboxyphenyl)chloromercuryChEBI
4-Carboxyphenylmercuric chlorideChEBI
4-Chloromercuribenzoic acidChEBI
4-Chloromercuriobenzoic acidChEBI
p-(Chloromercuri)benzoic acidChEBI
p-ChloromercuribenzoateChEBI
PCMBChEBI
4-ChloromercuribenzoateGenerator
4-ChloromercuriobenzoateGenerator
p-(Chloromercuri)benzoateGenerator
Para chloromercuribenzoateMeSH
Acid, p-chloromercuribenzoicMeSH
p Chloromercuribenzoic acidMeSH
Acid, 4-chloromercuribenzoicMeSH
4 Chloromercuribenzoic acidMeSH
Para-chloromercuribenzoateMeSH
p-Chloromercuribenzoic acidKEGG
Chemical FormulaC7H5ClHgO2
Average Molecular Mass357.160 g/mol
Monoisotopic Mass357.968 g/mol
CAS Registry Number61576-99-6
IUPAC Namemercury(1+) ion 6-carboxylatocyclohexa-2,3,5-trien-1-yl hydrochloride
Traditional Namemercury(1+) ion 6-carboxylatocyclohexa-2,3,5-trien-1-yl hydrochloride
SMILESCl.[Hg+].[O-]C(=O)C1=CC=C=C[CH]1
InChI IdentifierInChI=1S/C7H5O2.ClH.Hg/c8-7(9)6-4-2-1-3-5-6;;/h2-5H,(H,8,9);1H;/q;;+1/p-1
InChI KeyYFZOUMNUDGGHIW-UHFFFAOYSA-M
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 4-mercuribenzoic acids. These are benzoic acids containing a mercury atom attached to the 4-position of the benzene moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct Parent4-Mercuribenzoic acids
Alternative Parents
Substituents
  • 4-mercuribenzoic acid
  • Benzoyl
  • Metal aryl
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic transition metal salt
  • Organic metal salt
  • Organooxygen compound
  • Organometallic compound
  • Organomercurial-compound
  • Organic transition metal moeity
  • Organic salt
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
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 Solubility93.4 g/LALOGPS
logP0.46ALOGPS
logP0.94ChemAxon
logS-0.54ALOGPS
pKa (Strongest Acidic)4.21ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area40.13 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity45.15 m³·mol⁻¹ChemAxon
Polarizability11.04 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraNot Available
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity ValuesNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
507Auxiliary DevicesElectrical & Electronic EquipmentNot Available
511Conductors Or Conductive Bodies Characterised By The Conductive MaterialsElectrical & Electronic EquipmentNot Available
519ElectrodesElectrical & Electronic EquipmentNot Available
524Hybrid CapacitorsElectrical & Electronic EquipmentNot Available
537Television SystemsElectrical & Electronic EquipmentNot Available
544Fermentation Processes For BeerFood, food processing & cookwareNot Available
545Food PreservationFood, food processing & cookwareNot Available
546Molasses And Treatment Of MolassesFood, food processing & cookwareNot Available
547Preparation Of MaltFood, food processing & cookwareNot Available
549Preparation Of Wine Or Sparkling WineFood, food processing & cookwareNot Available
550Preparation Of WortFood, food processing & cookwareNot Available
580Manufacture Preparation Of Tobacco ProductsIndustrial manufacturing & chemical processingNot Available
632ApparelTextiles, leather & furnishingsNot Available
642FootwearTextiles, leather & furnishingsNot Available
643HeadwearTextiles, leather & furnishingsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)6528.98
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)6871.67
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)6387.06
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)6597.33
Carbonic anhydrase 6 structureClick to view 3D structureCarbonic anhydrase 6P23280HumansPredicted (SEA)5108.7
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)6181.85
Carbonic anhydrase 14 structureClick to view 3D structureCarbonic anhydrase 14Q9ULX7HumansPredicted (SEA)5499.89
Carbonic anhydrase 4 structureClick to view 3D structureCarbonic anhydrase 4P22748HumansPredicted (SEA)6225.52
Click to view 3D structureIsocitrate lyaseQ9P8Q7Candida albicansPredicted (SEA)85.3227
Click to view 3D structureCarbonic anhydraseQ2PCB5Dicentrarchus labraxPredicted (SEA)276.053
Lysine-specific demethylase 5C structureClick to view 3D structureLysine-specific demethylase 5CP41229HumansPredicted (SEA)5454.51
Lysine-specific demethylase 4C structureClick to view 3D structureLysine-specific demethylase 4CQ9H3R0HumansPredicted (SEA)6601.85
Click to view 3D structureCarbonic anhydrase 5B, mitochondrialQ9Y2D0HumansPredicted (SEA)6483.28
Click to view 3D structureCarbonic anhydrase 5A, mitochondrialP35218HumansPredicted (SEA)6800.6
Carbonic anhydrase 3 structureClick to view 3D structureCarbonic anhydrase 3P07451HumansPredicted (SEA)6245.45
Click to view 3D structureBeta-lactamaseQ44079Aeromonas hydrophilaPredicted (SEA)1414.75
Aldo-keto reductase family 1 member C3 structureClick to view 3D structureAldo-keto reductase family 1 member C3P42330HumansPredicted (SEA)6718.54
Click to view 3D structureCocaine esteraseO00748HumansPredicted (SEA)5121.23
Click to view 3D structureLysine-specific demethylase 3AQ9Y4C1HumansPredicted (SEA)5572.52
Prostaglandin G/H synthase 2 structureClick to view 3D structureProstaglandin G/H synthase 2P35354HumansPredicted (SEA)7611.32
Click to view 3D structureCarbonic anhydrase 15Q99N23Mus musculusPredicted (SEA)6491.3
Click to view 3D structureCarbonic anhydrase 4Q95323Bos taurusPredicted (SEA)4770.68
Click to view 3D structureCarbonic anhydrase 13Q9D6N1Mus musculusPredicted (SEA)6070.37
Click to view 3D structureBeta-carbonic anhydrase 1P9WPJ7Mycobacterium tuberculosisPredicted (SEA)5078.26
3-hydroxyanthranilate 3,4-dioxygenase structureClick to view 3D structure3-hydroxyanthranilate 3,4-dioxygenaseP46952HumansPredicted (SEA)446.621
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 Link4-Chloromercuribenzoic acid
Chemspider IDNot Available
ChEBI ID28420
PubChem Compound ID1730
Kegg Compound IDC03444
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References