1,1,1,2,3-Pentachloropropane (CED0068831)

Record Information
Version1.0
Creation Date2026-03-27 01:55:28 UTC
Update Date2026-08-22 12:37:50 UTC
SynCED IDCED0068831
Secondary Accession Numbers
  • CHEM057034
Identification
Common Name1,1,1,2,3-Pentachloropropane
ClassSmall Molecule
Description
1,1,1,2,3-Pentachloropropane is an organic compound with the formula C3H3Cl5 and an average molecular weight of 216.31 g/mol. 1,1,1,2,3-Pentachloropropane belongs to the organochlorides, a class of organohalogen compounds within the organic compounds. This substance is found in or released from three recorded sources: drinking water, electrical and electronic equipment specifically superconductive or hyperconductive conductors cables or transmission lines, and the treatment of hops within food, food processing and cookware. The recorded route of exposure for this compound is oral.
Contaminant TypeNot Available
Chemical Structure
SynonymsNot Available
Chemical FormulaC3H3Cl5
Average Molecular Mass216.310 g/mol
Monoisotopic Mass213.868 g/mol
CAS Registry Number21700-31-2
IUPAC NameNot Available
Traditional NameNot Available
SMILESClCC(Cl)C(Cl)(Cl)Cl
InChI IdentifierInChI=1S/C3H3Cl5/c4-1-2(5)3(6,7)8/h2H,1H2
InChI KeyZXPCCXXSNUIVNK-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
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 PropertiesNot Available
Spectra
SpectraNot Available
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
605.0 Log mg/kg [340:1100]RatLD50oralpredictedNot AvailableNot Available
Toxicity / Toxin ClassNot Available
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
CEDs000010Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.Agriculture & land managementNot Available
CEDs000070Stormwater runoff?Stormwater runoff refers to the flow of rainwater or melted snow that does not soak into the ground and instead collects pollutants as it travels over impervious surfaces such as roads and parking lots.Automotive & urban infrastructureNot Available
CEDs000115Drinking water?Drinking water can be a medium for synthetic chemical contamination, often originating from various industrial processes and agricultural practices.Drinking water & water supplyNot Available
CEDs000511Conductors Or Conductive Bodies Characterised By The Conductive Materials?Conductors, or conductive bodies, are materials that allow the flow of electrical current, typically made from metals such as copper, aluminum, or silver.Electrical & Electronic EquipmentNot Available
CEDs000514Discharge Lamps?Discharge lamps, including fluorescent and high-intensity discharge (HID) lamps, are commonly used for lighting applications due to their energy efficiency and brightness.Electrical & Electronic EquipmentNot Available
CEDs000519Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.Electrical & Electronic EquipmentNot Available
CEDs000521Fixed Capacitors And Their Manufacture?Fixed capacitors are passive electronic components used to store and release electrical energy, playing a critical role in various circuits.Electrical & Electronic EquipmentNot Available
CEDs000536Superconductive Or Hyperconductive Conductors Cables Or Transmission Lines?Superconductive or hyperconductive conductors, including cables and transmission lines, are materials that exhibit zero electrical resistance under specific conditions, typically at low temperatures.Electrical & Electronic EquipmentNot Available
CEDs000553Treatment Of Hops?Hops, a key ingredient in brewing and food flavoring, can be a source of synthetic chemical contamination due to various agricultural practices.Food, food processing & cookwareNot Available
CEDs000563Soap Detergents?Soap detergents are synthetic surfactants designed to enhance the cleaning efficacy of water by reducing surface tension, allowing for better interaction with dirt and grease.Household cleaning & consumer productsNot Available
CEDs000611Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.Personal care & cosmeticsNot Available
CEDs000630Toys?Toys, particularly those made from synthetic materials such as plastics, can be a source of chemical contamination due to the presence of various additives and compounds used in their production.Recreation & sports surfacesNot Available
CEDs000632Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.Textiles, leather & furnishingsNot Available
CEDs000640Embroidering And Tufting?Embroidering and tufting processes often involve the use of synthetic chemicals such as dyes, adhesives, and finishing agents.Textiles, leather & furnishingsNot Available
CEDs000642Footwear?Footwear production often involves the use of various synthetic chemicals, such as adhesives, dyes, and treatments, which can contribute to environmental contamination.Textiles, leather & furnishingsNot Available
CEDs000643Headwear?Headwear made from synthetic materials often incorporates chemicals used in the manufacturing and finishing processes, such as dyes, flame retardants, and water repellents.Textiles, leather & furnishingsNot Available
CEDs000647Multicolour Dyeing?Multicolour dyeing involves the application of multiple synthetic dyes to textiles and other materials to achieve vibrant, diverse color patterns.Textiles, leather & furnishingsNot Available
CEDs000684Cements?Cements are a composite material primarily used as a binding agent in construction applications, formed by the calcination of limestone and clay minerals at high temperatures.Building & ConstructionNot Available
CEDs000685Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.Building & ConstructionNot Available
CEDs000686Clay Wares?Clay wares are ceramic products made from natural clay, often utilized in various construction applications such as tiles, bricks, and sanitary ware.Building & ConstructionNot Available
CEDs000696Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.Industrial manufacturing & chemical processingNot Available
CEDs000739Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.Paper, pulp & fiber productsNot Available
CEDs000740Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.Paper, pulp & fiber productsNot Available
CEDs000741Pigment Pastes?Pigment pastes are concentrated dispersions of pigments used to impart color and properties to materials.Paper, pulp & fiber productsNot Available
CEDs000743Sludge Treatment?Sludge treatment involves the processing of waste materials generated from wastewater treatment plants, which often contain a variety of organic and inorganic substances.Wastewater, sanitation & biosolidsNot Available
CEDs000744Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.Wastewater, sanitation & biosolidsNot Available
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureType IV secretion-like conjugative transfer relaxase protein TraIB1LRJ1Escherichia coli (strain SMS-3-5 / SECEC)Predicted (SEA)
Prediction Confidence Score
0.136
Applicability Domain
0.136 Low confidence
Statistical Significance
7.50e-04
Supporting Reference Compounds
1
E-value
5.83869
Click to view 3D structureRetinal dehydrogenase 2O93344Gallus gallusPredicted (SEA)
Prediction Confidence Score
0.109
Applicability Domain
0.143 Low confidence
Statistical Significance
0.0324
Supporting Reference Compounds
2
E-value
252.465
Click to view 3D structure3-ketoacyl-CoA synthase 20Q9FG87Arabidopsis thalianaPredicted (SEA)
Prediction Confidence Score
0.1
Applicability Domain
0.1 Low confidence
Statistical Significance
0.0215
Supporting Reference Compounds
1
E-value
167.22
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)
Prediction Confidence Score
0.097
Applicability Domain
0.115 Low confidence
Statistical Significance
0.9998
Supporting Reference Compounds
425
E-value
7783.21
Putative agmatine deiminase structureClick to view 3D structurePutative agmatine deiminaseQ8DW17Streptococcus mutans serotype c (strain ATCC 700610 / UA159)Predicted (SEA)
Prediction Confidence Score
0.097
Applicability Domain
0.097 Low confidence
Statistical Significance
0.038
Supporting Reference Compounds
1
E-value
296.138
Voltage-gated inwardly rectifying potassium channel KCNH2 structureClick to view 3D structureVoltage-gated inwardly rectifying potassium channel KCNH2Q12809HumansPredicted (SEA)
Prediction Confidence Score
0.093
Applicability Domain
0.114 Low confidence
Statistical Significance
0.9999
Supporting Reference Compounds
1498
E-value
7784.3
Click to view 3D structureBeta-2 adrenergic receptorQ8K4Z4Cavia porcellusPredicted (SEA)
Prediction Confidence Score
0.093
Applicability Domain
0.103 Low confidence
Statistical Significance
0.9965
Supporting Reference Compounds
48
E-value
7757.75
Beta-2 adrenergic receptor structureClick to view 3D structureBeta-2 adrenergic receptorP07550HumansPredicted (SEA)
Prediction Confidence Score
0.091
Applicability Domain
0.103 Low confidence
Statistical Significance
0.9998
Supporting Reference Compounds
258
E-value
7783.29
Click to view 3D structureAlpha-2A adrenergic receptorQ01338Mus musculusPredicted (SEA)
Prediction Confidence Score
0.091
Applicability Domain
0.091 Low confidence
Statistical Significance
0.4382
Supporting Reference Compounds
1
E-value
3411.12
Click to view 3D structureAlpha-2C adrenergic receptorQ01337Mus musculusPredicted (SEA)
Prediction Confidence Score
0.091
Applicability Domain
0.091 Low confidence
Statistical Significance
0.4382
Supporting Reference Compounds
1
E-value
3411.12
Click to view 3D structureBeta-2 adrenergic receptorQ28044Bos taurusPredicted (SEA)
Prediction Confidence Score
0.09
Applicability Domain
0.103 Low confidence
Statistical Significance
0.9183
Supporting Reference Compounds
16
E-value
7148.82
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2Q3I4V7Cryptococcus neoformansPredicted (SEA)
Prediction Confidence Score
0.088
Applicability Domain
0.118 Low confidence
Statistical Significance
0.9965
Supporting Reference Compounds
60
E-value
7757.83
Carbonic anhydrase structureClick to view 3D structureCarbonic anhydraseQ5AJ71Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)Predicted (SEA)
Prediction Confidence Score
0.088
Applicability Domain
0.118 Low confidence
Statistical Significance
0.9966
Supporting Reference Compounds
68
E-value
7758.38
Beta-1 adrenergic receptor structureClick to view 3D structureBeta-1 adrenergic receptorP08588HumansPredicted (SEA)
Prediction Confidence Score
0.088
Applicability Domain
0.103 Low confidence
Statistical Significance
0.9997
Supporting Reference Compounds
180
E-value
7782.66
Click to view 3D structureBeta-1 adrenergic receptorP18090Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.088
Applicability Domain
0.093 Low confidence
Statistical Significance
0.9988
Supporting Reference Compounds
43
E-value
7775.89
Mu-type opioid receptor structureClick to view 3D structureMu-type opioid receptorP35372HumansPredicted (SEA)
Prediction Confidence Score
0.088
Applicability Domain
0.115 Low confidence
Statistical Significance
0.9999
Supporting Reference Compounds
527
E-value
7784.07
Kappa-type opioid receptor structureClick to view 3D structureKappa-type opioid receptorP41145HumansPredicted (SEA)
Prediction Confidence Score
0.087
Applicability Domain
0.115 Low confidence
Statistical Significance
0.9999
Supporting Reference Compounds
532
E-value
7784.07
Tyrosine-protein kinase Fyn structureClick to view 3D structureTyrosine-protein kinase FynP06241HumansPredicted (SEA)
Prediction Confidence Score
0.087
Applicability Domain
0.118 Low confidence
Statistical Significance
0.9999
Supporting Reference Compounds
707
E-value
7784.14
Tyrosine-protein kinase ABL1 structureClick to view 3D structureTyrosine-protein kinase ABL1P00519HumansPredicted (SEA)
Prediction Confidence Score
0.087
Applicability Domain
0.118 Low confidence
Statistical Significance
0.9999
Supporting Reference Compounds
927
E-value
7784.07
Proto-oncogene tyrosine-protein kinase Src structureClick to view 3D structureProto-oncogene tyrosine-protein kinase SrcP12931HumansPredicted (SEA)
Prediction Confidence Score
0.087
Applicability Domain
0.118 Low confidence
Statistical Significance
0.9999
Supporting Reference Compounds
1158
E-value
7784.14
Replicase polyprotein 1ab structureClick to view 3D structureReplicase polyprotein 1abP0DTD1SARS-CoV-2Predicted (SEA)
Prediction Confidence Score
0.086
Applicability Domain
0.103 Low confidence
Statistical Significance
0.9999
Supporting Reference Compounds
215
E-value
7784.22
Click to view 3D structureBeta-1 adrenergic receptorB0FL73Cavia porcellusPredicted (SEA)
Prediction Confidence Score
0.086
Applicability Domain
0.093 Low confidence
Statistical Significance
0.9965
Supporting Reference Compounds
37
E-value
7758.06
Protein RecA structureClick to view 3D structureProtein RecAP9WHJ3Mycobacterium tuberculosisPredicted (SEA)
Prediction Confidence Score
0.086
Applicability Domain
0.105 Low confidence
Statistical Significance
0.9997
Supporting Reference Compounds
296
E-value
7782.98
Estrogen receptor beta structureClick to view 3D structureEstrogen receptor betaQ92731HumansPredicted (SEA)
Prediction Confidence Score
0.085
Applicability Domain
0.185 Low confidence
Statistical Significance
0.9998
Supporting Reference Compounds
174
E-value
7783.52
Click to view 3D structureHeat shock factor protein 1P38532Mus musculusPredicted (SEA)
Prediction Confidence Score
0.085
Applicability Domain
0.114 Low confidence
Statistical Significance
0.9998
Supporting Reference Compounds
166
E-value
7783.21
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available