Chlorendic anhydride (CED0025002)

Record Information
Version1.0
Creation Date2016-05-19 03:05:18 UTC
Update Date2026-08-25 16:11:10 UTC
Accession NumberCHEM009459
Identification
Common NameChlorendic anhydride
ClassSmall Molecule
Description
Chlorendic anhydride is an organic compound with the formula C9H2Cl6O3 and an average molecular weight of 370.81 g/mol. Chlorendic anhydride belongs to the dicarboxylic acids and derivatives, a subclass of carboxylic acids and derivatives within the organic compounds. In industrial applications, this compound is used in plastics, specifically within polyurethane and polyethylene terephthalate. The compound has been identified in or released from 31 recorded sources across multiple sectors. Within the building and construction sector, it is found in tents or canopies and waterproofing sprays. In the appliances, HVAC and refrigerants sector, it is associated with water heaters and water coolers. It is present in drinking water and water supply, including bottled water, tap water, desalinated water, and drinking water. It is also found in aquatic systems and sediments, including seawater, freshwater, surface water, and groundwater. Furthermore, it is recorded in wastewater, sanitation and biosolids, specifically in mine wastewater, industrial wastewater, wastewater treatment effluent, and unspecified wastewater. Other sources include electrical and electronic equipment, such as antennas, auxiliary devices, coils, cores yokes or armatures, and conductors or conductive bodies characterised by the conductive materials. Exposure routes for chlorendic anhydride include oral, touch, and inhalation.
Contaminant Type
  • PMT
Chemical Structure
SynonymsNot Available
Chemical FormulaC9H2Cl6O3
Average Molecular Mass370.810 g/mol
Monoisotopic Mass367.814 g/mol
CAS Registry Number115-27-5
IUPAC Name1,7,8,9,10,10-hexachloro-4-oxatricyclo[5.2.1.0²,⁶]dec-8-ene-3,5-dione
Traditional Namechlorendic anhydride
SMILESClC1=C(Cl)C2(Cl)C3C(C(=O)OC3=O)C1(Cl)C2(Cl)Cl
InChI IdentifierInChI=1S/C9H2Cl6O3/c10-3-4(11)8(13)2-1(5(16)18-6(2)17)7(3,12)9(8,14)15/h1-2H
InChI KeyFLBJFXNAEMSXGL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassDicarboxylic acids and derivatives
Direct ParentDicarboxylic acids and derivatives
Alternative Parents
Substituents
  • Dicarboxylic acid or derivatives
  • Carboxylic acid anhydride
  • Tetrahydrofuran
  • Lactone
  • Oxacycle
  • Chloroalkene
  • Haloalkene
  • Organoheterocyclic compound
  • Vinyl halide
  • Vinyl chloride
  • Organic oxide
  • Organooxygen compound
  • Organochloride
  • Organohalogen compound
  • Alkyl chloride
  • Organic oxygen compound
  • Carbonyl group
  • Alkyl halide
  • Hydrocarbon derivative
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic 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 Solubility0.0023 g/LALOGPS
logP4.5ALOGPS
logP3.16ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)14ChemAxon
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area43.37 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity68.57 m³·mol⁻¹ChemAxon
Polarizability27.42 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-0009000000-708e373ded4bc796e18fNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-0009000000-b8509e3995519a430995Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-008i-2039000000-e063916db54668db87baNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-0009000000-271220295e91eee5d9a8Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-0009000000-000abb089a651eec848eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-2009000000-ce60ab65613f5f86db90Not 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
251.0Log mg/kg[140:450]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
3Irrigation waterAgriculture & land managementNot Available
27Water CoolersAppliances, HVAC & refrigerantsNot Available
43Water heatersAppliances, HVAC & refrigerantsNot Available
50GroundwaterAquatic systems & sedimentsNot Available
51Surface waterAquatic systems & sedimentsNot Available
52SeawaterAquatic systems & sedimentsNot Available
53FreshwaterAquatic systems & sedimentsNot Available
70Stormwater runoffAutomotive & urban infrastructureNot Available
88Waterproofing spraysBuilding & ConstructionNot Available
115Drinking waterDrinking water & water supplyNot Available
116Tap waterDrinking water & water supplyNot Available
117Bottled waterDrinking water & water supplyNot Available
118Desalinated waterDrinking water & water supplyNot Available
181Ballast waterMarine, shipping & aquacultureNot Available
182Bilge waterMarine, shipping & aquacultureNot Available
468Industrial wastewaterWastewater, sanitation & biosolidsNot Available
470Wastewater treatment effluentWastewater, sanitation & biosolidsNot Available
475Mine wastewaterWastewater, sanitation & biosolidsNot Available
477Wastewater, unspecifiedWastewater, sanitation & biosolidsNot Available
503Tents Or CanopiesBuilding & ConstructionNot Available
506AntennasElectrical & Electronic EquipmentNot Available
507Auxiliary DevicesElectrical & Electronic EquipmentNot Available
508CoilsElectrical & Electronic EquipmentNot Available
511Conductors Or Conductive Bodies Characterised By The Conductive MaterialsElectrical & Electronic EquipmentNot Available
513Cores Yokes Or ArmaturesElectrical & Electronic EquipmentNot Available
517Electric SwitchesElectrical & Electronic EquipmentNot Available
519ElectrodesElectrical & Electronic EquipmentNot Available
520Emergency Protective DevicesElectrical & Electronic EquipmentNot Available
521Fixed Capacitors And Their ManufactureElectrical & Electronic EquipmentNot Available
524Hybrid CapacitorsElectrical & Electronic EquipmentNot Available
561Perfumes Within Detergents And SoapsHousehold cleaning & consumer productsNot Available
611Anti Perspirants Or Body DeoderantsPersonal care & cosmeticsNot Available
632ApparelTextiles, leather & furnishingsNot Available
642FootwearTextiles, leather & furnishingsNot Available
650Purses Luggage Hand BagsTextiles, leather & furnishingsNot Available
653SewingTextiles, leather & furnishingsNot Available
655Slide FastenersTextiles, leather & furnishingsNot Available
658Touch FastenersTextiles, leather & furnishingsNot Available
662Yarns Or ThreadsTextiles, leather & furnishingsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
histidine kinase structureClick to view 3D structurehistidine kinaseO32393Arthrospira platensisPredicted (SEA)0.0778492
Click to view 3D structureGABA receptor subunitQ75NA5Musca domesticaPredicted (SEA)0.0778492
Click to view 3D structureSerine/threonine-protein phosphatase 2A 65 kDa regulatory subunit A alpha isoformQ76MZ3Mus musculusPredicted (SEA)1.32344
Gamma-aminobutyric acid receptor subunit beta-3 structureClick to view 3D structureGamma-aminobutyric acid receptor subunit beta-3P28472HumansPredicted (SEA)0.389246
Click to view 3D structurePhenylalanine--tRNA ligase alpha subunitQ8P1K1Streptococcus pyogenes serotype M18 (strain MGAS8232)Predicted (SEA)236.195
Bile salt-activated lipase structureClick to view 3D structureBile salt-activated lipaseP19835HumansPredicted (SEA)314.667
Phenylalanine--tRNA ligase, mitochondrial structureClick to view 3D structurePhenylalanine--tRNA ligase, mitochondrialO95363HumansPredicted (SEA)560.125
Liver carboxylesterase 1 structureClick to view 3D structureLiver carboxylesterase 1P23141HumansPredicted (SEA)4079.61
Click to view 3D structure1-deoxy-D-xylulose-5-phosphate synthase, chloroplasticQ38854Arabidopsis thalianaPredicted (SEA)763.779
Acetylcholinesterase structureClick to view 3D structureAcetylcholinesteraseP22303HumansPredicted (SEA)7685.27
Cholinesterase structureClick to view 3D structureCholinesteraseP06276HumansPredicted (SEA)7551.84
Click to view 3D structureCviR transcriptional regulatorD3W065Chromobacterium violaceumPredicted (SEA)1993.1
Click to view 3D structureNAD-dependent histone deacetylase SIR2P06700Saccharomyces cerevisiae S288cPredicted (SEA)264.843
Click to view 3D structureGlycine receptor subunit alpha-2P22771Rattus norvegicusPredicted (SEA)13.1565
Click to view 3D structureType II NADH:quinone oxidoreductase NdhP95160Mycobacterium tuberculosisPredicted (SEA)1561.89
Click to view 3D structureType II NADH:quinone oxidoreductase NdhAP95200Mycobacterium tuberculosisPredicted (SEA)1561.89
Replicase polyprotein 1ab structureClick to view 3D structureReplicase polyprotein 1abP0DTD1SARS-CoV-2Predicted (SEA)7719.3
Click to view 3D structureSerine-threonine protein phosphatase 2A regulatory subunitQ8AWE3Gallus gallusPredicted (SEA)757.784
Click to view 3D structureCocaine esteraseO00748HumansPredicted (SEA)5379.23
Click to view 3D structureSerine/threonine-protein phosphataseQ9BPW0Homo sapiensPredicted (SEA)4988.19
WD repeat-containing protein 91 structureClick to view 3D structureWD repeat-containing protein 91A4D1P6HumansPredicted (SEA)2154.4
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)7447.45
Serine/threonine-protein phosphatase 5 structureClick to view 3D structureSerine/threonine-protein phosphatase 5P53041HumansPredicted (SEA)353.98
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)7736.27
Click to view 3D structureMitochondrial sodium/calcium exchanger proteinQ6J4K2HumansPredicted (SEA)1317.05
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 ID8265
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References