1,1-Ethanediol, 2,2,2-trichloro- (CED0001820)

Record Information
Version1.0
Creation Date2016-05-19 03:42:39 UTC
Update Date2026-05-14 17:09:06 UTC
Accession NumberCHEM011659
Identification
Common Name1,1-Ethanediol, 2,2,2-trichloro-
ClassSmall Molecule
Description
1,1-Ethanediol, 2,2,2-trichloro- is an organic compound with the chemical formula C2H3Cl3O2 and an average molecular weight of 165.40 g/mol. 1,1-Ethanediol, 2,2,2-trichloro- belongs to the chlorohydrins, a subclass of halohydrins within the organic compounds. This substance is found in or released from 25 recorded sources across several sectors. In the electrical and electronic equipment sector, it is associated with antennas, amplifiers, electric switches, communication cables or conductors, and conductors or conductive bodies characterised by the conductive materials. Within the building and construction sector, it is linked to ceilings. In the realm of healthcare, pharmaceuticals, and veterinary products, it is found in sedatives and hypnotics. The compound is also present in food, food processing, and cookware, specifically in the processing of meats, food preservation, and the preparation of vinegar, wine, or sparkling wine, as well as fermentation processes for beer. Additionally, it appears in household cleaning and consumer products, including bleaching agents, pipe accessories, perfumes within detergents and soaps, non electric simulated smoking devices, and other smoking requisites. Recorded exposure routes for 1,1-Ethanediol, 2,2,2-trichloro- include topical and oral routes.
Contaminant Type
  • Human Neurotoxin
Chemical Structure
Synonyms
ValueSource
1,1,1-Trichloro-2,2-dihydroxyethaneChEBI
1,1,1-Trichloro-2,2-ethanediolChEBI
2,2,2-Trichloro-1,1-ethanediolChEBI
Aquachloral supprettesChEBI
Chloral monohydrateChEBI
ChloralhydratChEBI
Knockout dropsChEBI
NoctecChEBI
SomnoteChEBI
Trichloracetaldehyd-hydratChEBI
Trichloroacetaldehyde hydrateChEBI
Chloral monohydric acidGenerator
Trichloroacetaldehyde hydric acidGenerator
Chloral hydric acidGenerator
Hydrate, chloralHMDB
Chemical FormulaC2H3Cl3O2
Average Molecular Mass165.403 g/mol
Monoisotopic Mass163.920 g/mol
CAS Registry Number302-17-0
IUPAC Name2,2,2-trichloroethane-1,1-diol
Traditional Namechloral hydrate
SMILESOC(O)C(Cl)(Cl)Cl
InChI IdentifierInChI=1S/C2H3Cl3O2/c3-2(4,5)1(6)7/h1,6-7H
InChI KeyRNFNDJAIBTYOQL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as chlorohydrins. These are alcohols substituted by a chlorine atom at a saturated carbon atom otherwise bearing only hydrogen or hydrocarbyl groups.
KingdomOrganic compounds
Super ClassOrganohalogen compounds
ClassHalohydrins
Sub ClassChlorohydrins
Direct ParentChlorohydrins
Alternative Parents
Substituents
  • Chlorohydrin
  • Carbonyl hydrate
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organochloride
  • Alkyl halide
  • Alkyl chloride
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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 Solubility43.4 g/LALOGPS
logP0.88ALOGPS
logP0.69ChemAxon
logS-0.58ALOGPS
pKa (Strongest Acidic)9.51ChemAxon
pKa (Strongest Basic)-5.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity29.25 m³·mol⁻¹ChemAxon
Polarizability11.88 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-00kb-9800000000-173349d19f15699bc4e2Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS Spectrumsplash10-0076-9410000000-21820ed226e58fbc8ae1Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-01ot-0900000000-c672e7ca577dd4cff3a0Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-0900000000-66ddb4524d26c214f30aNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0002-0900000000-1f3f289553fa24dda588Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-0900000000-f03879ddb1ed96167f28Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03dl-0900000000-251ef92040263c3150d3Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-1900000000-584b46b94889a43b683fNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-0900000000-86a486dece507559a95dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-0900000000-86a486dece507559a95dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0159-3900000000-d50cea434c3e3f18ce68Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-0900000000-56dff238afdaa1d31c63Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-1900000000-81be9106d7645ecb03c5Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-5900000000-c87e1310d672bcc236e2Not AvailableView Spectrum
1D NMR1H NMR Spectrum (1D, D2O, predicted)Not AvailableNot AvailableView Spectrum
1D NMR13C NMR Spectrum (1D, D2O, predicted)Not AvailableNot 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
254.0Log mg/kg[140:450]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
10InsecticidesAgriculture & land managementNot Available
376Hypnotics and sedativesHealthcare, pharmaceuticals & veterinary productsNot Available
495CeilingsBuilding & ConstructionNot Available
505AmplifiersElectrical & Electronic EquipmentNot Available
506AntennasElectrical & Electronic EquipmentNot Available
510Communication Cables Or ConductorsElectrical & Electronic EquipmentNot Available
511Conductors Or Conductive Bodies Characterised By The Conductive MaterialsElectrical & Electronic EquipmentNot Available
517Electric SwitchesElectrical & Electronic EquipmentNot Available
518Electrically Stimulated Smoking DevicesElectrical & Electronic EquipmentNot Available
519ElectrodesElectrical & Electronic EquipmentNot Available
524Hybrid CapacitorsElectrical & Electronic EquipmentNot Available
525Line Transmission SystemsElectrical & Electronic EquipmentNot Available
527MagnetsElectrical & Electronic EquipmentNot Available
530Radio Transmission SystemsElectrical & Electronic EquipmentNot Available
535Superconducting Magnets And Superconducting CoilsElectrical & Electronic EquipmentNot Available
544Fermentation Processes For BeerFood, food processing & cookwareNot Available
545Food PreservationFood, food processing & cookwareNot Available
548Preparation Of VinegarFood, food processing & cookwareNot Available
549Preparation Of Wine Or Sparkling WineFood, food processing & cookwareNot Available
552Processing MeatsFood, food processing & cookwareNot Available
555Bleaching AgentsHousehold cleaning & consumer productsNot Available
559Non Electric Simulated Smoking DevicesHousehold cleaning & consumer productsNot Available
560Other Smoking RequisitesHousehold cleaning & consumer productsNot Available
561Perfumes Within Detergents And SoapsHousehold cleaning & consumer productsNot Available
562Pipe AccessoriesHousehold cleaning & consumer productsNot Available
563Soap DetergentsHousehold cleaning & consumer productsNot Available
580Manufacture Preparation Of Tobacco ProductsIndustrial manufacturing & chemical processingNot Available
581Paper Making MachinesIndustrial manufacturing & chemical processingNot Available
592Marine Propulsion Or SteeringMarine, shipping & aquacultureNot Available
596AcaricidesAgriculture & land managementNot Available
600Herbicides And AlgicidesAgriculture & land managementNot Available
602MolluscicidesAgriculture & land managementNot Available
603NematocidesAgriculture & land managementNot Available
606Plant Growth RegulatorsAgriculture & land managementNot Available
609AftershavePersonal care & cosmeticsNot Available
610Aftersun ProductsPersonal care & cosmeticsNot Available
611Anti Perspirants Or Body DeoderantsPersonal care & cosmeticsNot Available
613DepilatoriesPersonal care & cosmeticsNot Available
614Essential Oils Or PerfumesPersonal care & cosmeticsNot Available
615Eye Makeup ProductsPersonal care & cosmeticsNot Available
617Lip Care ProductsPersonal care & cosmeticsNot Available
618Lip Makeup ProductsPersonal care & cosmeticsNot Available
631Anthraquinone DyesTextiles, leather & furnishingsNot Available
632ApparelTextiles, leather & furnishingsNot Available
638Decorating TextilesTextiles, leather & furnishingsNot Available
640Embroidering And TuftingTextiles, leather & furnishingsNot Available
642FootwearTextiles, leather & furnishingsNot Available
645Inorganic FibresTextiles, leather & furnishingsNot Available
647Multicolour DyeingTextiles, leather & furnishingsNot Available
650Purses Luggage Hand BagsTextiles, leather & furnishingsNot Available
657Surface Finishing Of LeatherTextiles, leather & furnishingsNot Available
659Transfer PrintingTextiles, leather & furnishingsNot Available
662Yarns Or ThreadsTextiles, leather & furnishingsNot Available
Pathways
1 pathway
Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureType IV secretion-like conjugative transfer relaxase protein TraIB1LRJ1Escherichia coli (strain SMS-3-5 / SECEC)Predicted (SEA)0.311397
Estrogen receptor beta structureClick to view 3D structureEstrogen receptor betaQ92731HumansPredicted (SEA)7756.12
Estrogen receptor structureClick to view 3D structureEstrogen receptorP03372HumansPredicted (SEA)7754.79
Click to view 3D structureBeta-2 adrenergic receptorQ28044Bos taurusPredicted (SEA)3726.25
Beta-2 adrenergic receptor structureClick to view 3D structureBeta-2 adrenergic receptorP07550HumansPredicted (SEA)7770.91
Mandelate racemase structureClick to view 3D structureMandelate racemaseP11444Pseudomonas putidaPredicted (SEA)1866.36
Click to view 3D structure3-isopropylmalate dehydrogenaseQ5SIY4Thermus thermophilusPredicted (SEA)68.4295
Click to view 3D structureBeta-2 adrenergic receptorQ8K4Z4Cavia porcellusPredicted (SEA)7436.7
Click to view 3D structureExcitatory amino acid transporter 3P51907Rattus norvegicusPredicted (SEA)997.56
Click to view 3D structureTyR1H9TVJ1Chilo suppressalisPredicted (SEA)964.63
Click to view 3D structureAndrogen receptorP15207Rattus norvegicusPredicted (SEA)7526.77
Beta-1 adrenergic receptor structureClick to view 3D structureBeta-1 adrenergic receptorP08588HumansPredicted (SEA)7774.33
Sodium-dependent serotonin transporter structureClick to view 3D structureSodium-dependent serotonin transporterP31645HumansPredicted (SEA)7781.73
Sodium-dependent noradrenaline transporter structureClick to view 3D structureSodium-dependent noradrenaline transporterP23975HumansPredicted (SEA)7782.82
Click to view 3D structureCAI-1 autoinducer sensor kinase/phosphatase CqsSQ9KM66Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)Predicted (SEA)470.443
Click to view 3D structureBeta-1 adrenergic receptorB0FL73Cavia porcellusPredicted (SEA)7539.85
Click to view 3D structureBeta-1 adrenergic receptorP18090Rattus norvegicusPredicted (SEA)7713.61
Click to view 3D structureBeta-2 adrenergic receptorP10608Rattus norvegicusPredicted (SEA)7547.64
Click to view 3D structureAlpha-2A adrenergic receptorQ01338Mus musculusPredicted (SEA)1861.3
Click to view 3D structureAlpha-2C adrenergic receptorQ01337Mus musculusPredicted (SEA)1861.3
Click to view 3D structure5-hydroxytryptamine receptor 1AP19327Rattus norvegicusPredicted (SEA)7781.96
Click to view 3D structureBeta-3 adrenergic receptorP26255Rattus norvegicusPredicted (SEA)7501.47
Beta-3 adrenergic receptor structureClick to view 3D structureBeta-3 adrenergic receptorP13945HumansPredicted (SEA)7778.69
Sodium-dependent dopamine transporter structureClick to view 3D structureSodium-dependent dopamine transporterQ01959HumansPredicted (SEA)7783.91
Click to view 3D structureAlkaline ceramidase 2Q5QJU3HumansPredicted (SEA)5090.87
Concentrations
Not Available
External Links
DrugBank IDDB01563
HMDB IDHMDB0060451
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDCPD0-1476
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkChloral hydrate
Chemspider IDNot Available
ChEBI ID28142
PubChem Compound ID2707
Kegg Compound IDC06899
YMDB IDNot Available
ECMDB IDM2MDB004535
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Magrane M: UniProt Knowledgebase: a hub of integrated protein data. Database (Oxford). 2011 Mar 29;2011:bar009. doi: 10.1093/database/bar009. Print 2011.