Ethane, 1,1'-thiobis[2-chloro- (CED0179192)

Record Information
Version1.0
Creation Date2016-05-19 01:38:39 UTC
Update Date2026-08-22 18:42:16 UTC
Accession NumberCHEM004243
Identification
Common NameEthane, 1,1'-thiobis[2-chloro-
ClassSmall Molecule
Description
Ethane, 1,1'-thiobis[2-chloro- is an organic compound with the chemical formula C4H8Cl2S and an average molecular weight of 159.07 g/mol. Ethane, 1,1'-thiobis[2-chloro- belongs to the sulfur mustard compounds, a subclass of thioethers within the organic compounds. This substance is found in or released from 36 recorded sources. Within the category of electrical and electronic equipment, it is associated with antennas, amplifiers, electric switches, electrically stimulated smoking devices, and conductors or conductive bodies characterised by the conductive materials. It is also present in household cleaning and consumer products, including bleaching agents, ash trays, perfumes within detergents and soaps, cigar cigarettes, and other smoking requisites. In the realm of food, food processing and cookware, the compound is linked to the preparation of vinegar, the preparation of wine or sparkling wine, the preparation of wort, fermentation processes for beer, and food preservation. Additionally, it is found in building and construction materials, specifically in tents or canopies, fencing, and floors, stairs and ramps.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
1,1'-Thiobis(2-chloroethane)ChEBI
1-Chloro-2-[(2-chloroethyl)thio]ethaneChEBI
Bis(2-chloroethyl) sulphideChEBI
Bis(2-chloroethyl)sulfaneChEBI
IpritChEBI
LostChEBI
Mustard gasChEBI
SenfgasChEBI
Sulfur mustardChEBI
YperiteChEBI
Bis(2-chloroethyl)sulphaneGenerator
Sulphur mustardGenerator
Dichlorodiethyl sulfideMeSH
Gas, mustardMeSH
MustardgasMeSH
PsoriazinMeSH
Yellow cross liquidMeSH
Bis(beta-chloroethyl) sulfideMeSH
Di 2 chloroethyl sulfideMeSH
Sulfide, di-2-chloroethylMeSH
Di-2-chloroethyl sulfideMeSH
Sulfide, dichlorodiethylMeSH
Mustard, sulfurMeSH
1-chloro-2-(2-Chloroethylsulphanyl)ethaneGenerator
Bis(2-chloroethyl) sulfideGenerator
Chemical FormulaC4H8Cl2S
Average Molecular Mass159.070 g/mol
Monoisotopic Mass157.972 g/mol
CAS Registry Number505-60-2
IUPAC Name1-chloro-2-[(2-chloroethyl)sulfanyl]ethane
Traditional Namemustard gas
SMILESClCCSCCCl
InChI IdentifierInChI=1S/C4H8Cl2S/c5-1-3-7-4-2-6/h1-4H2
InChI KeyQKSKPIVNLNLAAV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sulfur mustard compounds. Sulfur mustard compounds are compounds containing having two beta-haloalkyl groups bound to a sulfur atom.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThioethers
Sub ClassSulfur mustard compounds
Direct ParentSulfur mustard compounds
Alternative Parents
Substituents
  • Sulfur mustard
  • Dialkylthioether
  • Sulfenyl compound
  • Hydrocarbon derivative
  • Organochloride
  • Organohalogen compound
  • 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 Solubility0.23 g/LALOGPS
logP2.08ALOGPS
logP2.03ChemAxon
logS-2.8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity37.98 m³·mol⁻¹ChemAxon
Polarizability15.73 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-06r7-9200000000-95036e9597f56a465afeNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-6900000000-2c8055e5f37b0dca452fNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0btd-9400000000-6696889eb63064423430Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-9000000000-59e8bef608c27a2dc9c5Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-052f-9300000000-e66dd58a75ec04aa4083Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4l-9100000000-1111beed18829afa3d37Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0bu3-9000000000-a8ad7074682d7035a9deNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0002-9200000000-aae2fbdcebdf693e1475Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-9000000000-5eea870b6ee07eeaf10aNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-9000000000-83c77ddefa3a19ce00f3Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-9400000000-4e908a963bad72120d27Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-053u-9000000000-6bcd97fb53c2faa48b9cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-9000000000-47c8ec0e2c2c6ed14787Not 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
40.0Log mg/kg[20:71]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
10InsecticidesAgriculture & land managementNot Available
233BrushesPersonal care & cosmeticsNot Available
496FencingBuilding & ConstructionNot Available
497FloorsBuilding & ConstructionNot Available
500Stairs And RampsBuilding & ConstructionNot Available
503Tents Or CanopiesBuilding & ConstructionNot Available
505AmplifiersElectrical & Electronic EquipmentNot Available
506AntennasElectrical & 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
520Emergency Protective DevicesElectrical & Electronic EquipmentNot Available
521Fixed Capacitors And Their ManufactureElectrical & Electronic EquipmentNot Available
524Hybrid CapacitorsElectrical & Electronic EquipmentNot Available
525Line Transmission SystemsElectrical & Electronic EquipmentNot Available
527MagnetsElectrical & Electronic EquipmentNot Available
529Power CablesElectrical & Electronic EquipmentNot Available
530Radio Transmission SystemsElectrical & Electronic EquipmentNot Available
531RelaysElectrical & Electronic EquipmentNot Available
537Television SystemsElectrical & 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
550Preparation Of WortFood, food processing & cookwareNot Available
551Processing FishFood, food processing & cookwareNot Available
552Processing MeatsFood, food processing & cookwareNot Available
553Treatment Of HopsFood, food processing & cookwareNot Available
554Ash TraysHousehold cleaning & consumer productsNot Available
555Bleaching AgentsHousehold cleaning & consumer productsNot Available
556Cigar CigarettesHousehold 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
564Soap DispensersHousehold cleaning & consumer productsNot Available
569Tobacco Smoke FiltersHousehold cleaning & consumer productsNot Available
578Making CigarsIndustrial manufacturing & chemical processingNot 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
597ChemosterilantsAgriculture & land managementNot Available
598Fertiliser DistributorsAgriculture & land managementNot Available
600Herbicides And AlgicidesAgriculture & land managementNot Available
603NematocidesAgriculture & land managementNot Available
605Pest RepellantsAgriculture & 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
614Essential Oils Or PerfumesPersonal care & cosmeticsNot Available
615Eye Makeup ProductsPersonal care & cosmeticsNot Available
616Face Mask CosmeticsPersonal care & cosmeticsNot Available
617Lip Care ProductsPersonal care & cosmeticsNot Available
618Lip Makeup ProductsPersonal care & cosmeticsNot Available
619Manicure PedicurePersonal care & cosmeticsNot Available
630ToysRecreation & sports surfacesNot Available
632ApparelTextiles, leather & furnishingsNot Available
642FootwearTextiles, leather & furnishingsNot Available
643HeadwearTextiles, leather & furnishingsNot Available
650Purses Luggage Hand BagsTextiles, leather & furnishingsNot Available
651Purses Money Bags WalletsTextiles, leather & furnishingsNot Available
653SewingTextiles, leather & furnishingsNot Available
655Slide FastenersTextiles, leather & furnishingsNot Available
658Touch FastenersTextiles, leather & furnishingsNot Available
661UmbrellasTextiles, 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
Click to view 3D structureS-methylmethionine--homocysteine S-methyltransferase BHMT2Q9H2M3HumansPredicted (SEA)39.8588
Betaine--homocysteine S-methyltransferase 1 structureClick to view 3D structureBetaine--homocysteine S-methyltransferase 1Q93088HumansPredicted (SEA)66.0161
Cytosolic beta-glucosidase structureClick to view 3D structureCytosolic beta-glucosidaseQ9H227HumansPredicted (SEA)80.8075
Click to view 3D structureGlutaminase kidney isoform, mitochondrialP13264Rattus norvegicusPredicted (SEA)3198.51
Liver carboxylesterase 1 structureClick to view 3D structureLiver carboxylesterase 1P23141HumansPredicted (SEA)7281.63
Click to view 3D structureLiver carboxylesteraseQ29550Sus scrofaPredicted (SEA)5622.35
Carboxypeptidase M structureClick to view 3D structureCarboxypeptidase MP14384HumansPredicted (SEA)103.15
Click to view 3D structure3-ketoacyl-CoA synthase 20Q9FG87Arabidopsis thalianaPredicted (SEA)73.5675
Click to view 3D structurePutative agmatine deiminaseQ8DW17Streptococcus mutans serotype c (strain ATCC 700610 / UA159)Predicted (SEA)194.934
Click to view 3D structureFatty-acid amide hydrolase 1O00519HumansPredicted (SEA)7767.64
Click to view 3D structureS-ribosylhomocysteine lyaseP45578Escherichia coli K-12Predicted (SEA)531.087
Click to view 3D structureS-ribosylhomocysteine lyaseQ9Z5X1Vibrio campbelliiPredicted (SEA)531.087
Sodium-dependent serotonin transporter structureClick to view 3D structureSodium-dependent serotonin transporterP31645HumansPredicted (SEA)7782.82
Click to view 3D structureGlutaminase liver isoform, mitochondrialQ571F8Mus musculusPredicted (SEA)4259.99
S-ribosylhomocysteine lyase structureClick to view 3D structureS-ribosylhomocysteine lyaseO34667Bacillus subtilis (strain 168)Predicted (SEA)493.175
Click to view 3D structureProtein RecAP9WHJ3Mycobacterium tuberculosisPredicted (SEA)7781.26
Acetylcholinesterase structureClick to view 3D structureAcetylcholinesteraseP22303HumansPredicted (SEA)7783.44
Sodium-dependent dopamine transporter structureClick to view 3D structureSodium-dependent dopamine transporterQ01959HumansPredicted (SEA)7784.46
Glutamate racemase structureClick to view 3D structureGlutamate racemaseQ836J0Enterococcus faecalis (strain ATCC 700802 / V583)Predicted (SEA)5444.77
Transient receptor potential cation channel subfamily A member 1 structureClick to view 3D structureTransient receptor potential cation channel subfamily A member 1O75762HumansPredicted (SEA)7781.03
Replicase polyprotein 1ab structureClick to view 3D structureReplicase polyprotein 1abP0DTD1SARS-CoV-2Predicted (SEA)7784.22
Click to view 3D structureMultidrug and toxin extrusion protein 1Q96FL8HumansPredicted (SEA)7777.6
Click to view 3D structureLarge neutral amino acids transporter small subunit 1Q63016Rattus norvegicusPredicted (SEA)6169.71
Click to view 3D structureAcetylcholinesteraseP07140Drosophila melanogasterPredicted (SEA)1981.96
Click to view 3D structureSodium-dependent dopamine transporterP23977Rattus norvegicusPredicted (SEA)7783.05
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0254958
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkSulfur mustard
Chemspider ID21106142
ChEBI ID25434
PubChem Compound ID10461
Kegg Compound IDC19164
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=15908294
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=19559099
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=23091586
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=24467472
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=24641121
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=24791566
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=24801489