{2-(2,4-Dichlorophenyl)-2-[(1H-1,2,4-triazol-1-yl)methyl]-1,3-dioxolan-4-yl}methyl methanesulfonate (CED0106480)

Record Information
Version1.0
Creation Date2026-04-05 02:49:27 UTC
Update Date2026-04-05 02:49:27 UTC
SynCED IDCED0106480
Secondary Accession Numbers
  • CHEM090431
Identification
Common Name{2-(2,4-Dichlorophenyl)-2-[(1H-1,2,4-triazol-1-yl)methyl]-1,3-dioxolan-4-yl}methyl methanesulfonate
ClassSmall Molecule
Description
{2-(2,4-Dichlorophenyl)-2-[(1H-1,2,4-triazol-1-yl)methyl]-1,3-dioxolan-4-yl}methyl methanesulfonate belongs to the halobenzenes, a subclass of benzene and substituted derivatives within the organic compounds. This compound has the chemical formula C14H15Cl2N3O5S and an average molecular weight of 408.25 g/mol. The substance has been found in or released from 19 recorded sources across multiple sectors. In aquatic systems and sediments, it is present in seawater, freshwater, surface water, and groundwater. It is also detected in drinking water and water supply sources, including bottled water, tap water, desalinated water, and drinking water. Within the sector of wastewater, sanitation, and biosolids, the compound is found in mine wastewater, industrial wastewater, wastewater treatment effluent, and unspecified wastewater. Additionally, it is associated with marine, shipping, and aquaculture sources such as bilge water and ballast water, as well as agriculture and land management through irrigation water. The compound is also linked to appliances, HVAC, and refrigerants, specifically water heaters and water coolers, among two other sectors. Recorded routes of exposure for this compound include oral, inhalation, and touch.
Contaminant Type
  • PMT
Chemical Structure
SynonymsNot Available
Chemical FormulaC14H15Cl2N3O5S
Average Molecular Mass408.250 g/mol
Monoisotopic Mass407.011 g/mol
CAS Registry NumberNot Available
IUPAC NameNot Available
Traditional NameNot Available
SMILES[H][C@@]1(COS(C)(=O)=O)CO[C@](CN2C=NC=N2)(O1)C1=C(Cl)C=C(Cl)C=C1
InChI IdentifierInChI=1/C14H15Cl2N3O5S/c1-25(20,21)23-6-11-5-22-14(24-11,7-19-9-17-8-18-19)12-3-2-10(15)4-13(12)16/h2-4,8-9,11H,5-7H2,1H3
InChI KeyQIMASXGTWQEFGS-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
1084.0 Log mg/kg [610:1900]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 EffectRelationshipDirectionDescriptionReference
Exposure Sources
Source IDSourceSectorReference
CEDs000003Irrigation water?Irrigation water can serve as a vector for synthetic chemical contamination due to its potential exposure to agricultural inputs such as fertilizers, pesticides, and herbicides.Agriculture & land managementNot Available
CEDs000027Water Coolers?Water coolers can be a source of synthetic chemical contamination due to various materials used in their construction and operation.Appliances, HVAC & refrigerantsNot Available
CEDs000043Water heaters?Water heaters can be a source of synthetic chemical contamination primarily through the materials and coatings used in their construction.Appliances, HVAC & refrigerantsNot Available
CEDs000050Groundwater?Groundwater serves as a vital resource for drinking water and agricultural irrigation but is increasingly susceptible to contamination from synthetic chemicals.Aquatic systems & sedimentsNot Available
CEDs000051Surface water?Surface water can serve as a significant vector for the introduction of synthetic chemical contaminants into aquatic ecosystems.Aquatic systems & sedimentsNot Available
CEDs000052Seawater?Seawater can serve as a significant reservoir for synthetic chemical contamination due to various industrial activities, including shipping, oil drilling, and coastal manufacturing.Aquatic systems & sedimentsNot Available
CEDs000053Freshwater?Freshwater bodies, including rivers, lakes, and reservoirs, can serve as significant sources of synthetic chemical contamination due to various anthropogenic activities.Aquatic systems & sedimentsNot 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
CEDs000088Waterproofing sprays?Waterproofing sprays are synthetic chemical formulations designed to create a protective barrier against moisture on various surfaces, including fabrics, wood, and masonry.Building & ConstructionNot 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
CEDs000116Tap water?Tap water can be a potential source of synthetic chemical contamination due to various industrial processes and agricultural runoff.Drinking water & water supplyNot Available
CEDs000117Bottled water?Bottled water, while perceived as a safe and convenient alternative to tap water, can be a source of synthetic chemical contamination.Drinking water & water supplyNot Available
CEDs000118Desalinated water?Desalinated water, produced through processes such as reverse osmosis or distillation, is increasingly utilized to meet freshwater demands in various regions.Drinking water & water supplyNot Available
CEDs000181Ballast water?Ballast water, taken on by ships to maintain stability and balance, often contains a diverse array of microorganisms, including bacteria, viruses, and plankton.Marine, shipping & aquacultureNot Available
CEDs000182Bilge water?Bilge water is a byproduct generated from the accumulation of water in the lowest part of a ship's hull, which may include a mixture of seawater, oil, fuel residues, and various contaminants.Marine, shipping & aquacultureNot Available
CEDs000468Industrial wastewater?Industrial wastewater is a byproduct generated during various manufacturing and processing activities, which often contains a complex mixture of organic and inorganic synthetic chemicals.Wastewater, sanitation & biosolidsNot Available
CEDs000470Wastewater treatment effluent?Wastewater treatment effluent is the liquid byproduct discharged from the treatment processes designed to remove contaminants from wastewater.Wastewater, sanitation & biosolidsNot Available
CEDs000475Mine wastewater?Mine wastewater refers to the liquid waste generated during the extraction and processing of minerals.Wastewater, sanitation & biosolidsNot Available
CEDs000477Wastewater, unspecified?Wastewater refers to water that has been adversely affected in quality by anthropogenic influence, typically through domestic, industrial, or agricultural activities.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
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)
Prediction Confidence Score
0.485
Applicability Domain
0.558
Statistical Significance
0.0058
Supporting Reference Compounds
1538
E-value
45.5418
Click to view 3D structureCytochrome P450 2A2P15149RatPredicted (SEA)
Prediction Confidence Score
0.459
Applicability Domain
0.459
Statistical Significance
1.40e-04
Supporting Reference Compounds
3
E-value
1.08989
Click to view 3D structureLanosterol 14-alpha demethylaseQ4PJW3Bos taurusPredicted (SEA)
Prediction Confidence Score
0.459
Applicability Domain
0.459
Statistical Significance
1.30e-04
Supporting Reference Compounds
1
E-value
1.01204
Click to view 3D structureCholesterol side-chain cleavage enzyme, mitochondrialP14137Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.459
Applicability Domain
0.459
Statistical Significance
1.40e-04
Supporting Reference Compounds
3
E-value
1.08989
Click to view 3D structureCytochrome P450 7A1P18125Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.459
Applicability Domain
0.459
Statistical Significance
1.40e-04
Supporting Reference Compounds
3
E-value
1.08989
Lanosterol 14-alpha demethylase structureClick to view 3D structureLanosterol 14-alpha demethylaseQ16850HumansPredicted (SEA)
Prediction Confidence Score
0.424
Applicability Domain
0.618
Statistical Significance
6.00e-05
Supporting Reference Compounds
12
E-value
0.467095
Steroid 21-hydroxylase structureClick to view 3D structureSteroid 21-hydroxylaseP08686HumansPredicted (SEA)
Prediction Confidence Score
0.41
Applicability Domain
0.488
Statistical Significance
5.90e-04
Supporting Reference Compounds
26
E-value
4.5931
Aromatase structureClick to view 3D structureAromataseP11511HumansPredicted (SEA)
Prediction Confidence Score
0.393
Applicability Domain
0.488
Statistical Significance
0.002
Supporting Reference Compounds
127
E-value
15.5698
Heme oxygenase 1 structureClick to view 3D structureHeme oxygenase 1P06762Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.387
Applicability Domain
0.618
Statistical Significance
1.80e-04
Supporting Reference Compounds
15
E-value
1.40129
Click to view 3D structureHeme oxygenase 2P23711Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.384
Applicability Domain
0.618
Statistical Significance
1.30e-04
Supporting Reference Compounds
9
E-value
1.01204
Click to view 3D structureLanosterol 14-alpha demethylaseQ64654Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.379
Applicability Domain
0.459
Statistical Significance
1.80e-04
Supporting Reference Compounds
7
E-value
1.40129
Sodium-dependent serotonin transporter structureClick to view 3D structureSodium-dependent serotonin transporterP31645HumansPredicted (SEA)
Prediction Confidence Score
0.352
Applicability Domain
0.618
Statistical Significance
0.0201
Supporting Reference Compounds
593
E-value
156.477
Alpha-2B adrenergic receptor structureClick to view 3D structureAlpha-2B adrenergic receptorP18089HumansPredicted (SEA)
Prediction Confidence Score
0.352
Applicability Domain
0.618
Statistical Significance
0.0085
Supporting Reference Compounds
340
E-value
66.4054
Alpha-2A adrenergic receptor structureClick to view 3D structureAlpha-2A adrenergic receptorP08913HumansPredicted (SEA)
Prediction Confidence Score
0.352
Applicability Domain
0.618
Statistical Significance
0.0132
Supporting Reference Compounds
487
E-value
102.683
Cytochrome P450 11B1, mitochondrial structureClick to view 3D structureCytochrome P450 11B1, mitochondrialP15538HumansPredicted (SEA)
Prediction Confidence Score
0.349
Applicability Domain
0.488
Statistical Significance
0.0015
Supporting Reference Compounds
66
E-value
11.9109
Steroid 17-alpha-hydroxylase/17,20 lyase structureClick to view 3D structureSteroid 17-alpha-hydroxylase/17,20 lyaseP05093HumansPredicted (SEA)
Prediction Confidence Score
0.349
Applicability Domain
0.488
Statistical Significance
0.0014
Supporting Reference Compounds
69
E-value
10.7432
7-alpha-hydroxycholest-4-en-3-one 12-alpha-hydroxylase structureClick to view 3D structure7-alpha-hydroxycholest-4-en-3-one 12-alpha-hydroxylaseQ9UNU6HumansPredicted (SEA)
Prediction Confidence Score
0.346
Applicability Domain
0.558
Statistical Significance
5.00e-05
Supporting Reference Compounds
8
E-value
0.389246
Muscarinic acetylcholine receptor M2 structureClick to view 3D structureMuscarinic acetylcholine receptor M2P08172HumansPredicted (SEA)
Prediction Confidence Score
0.341
Applicability Domain
0.618
Statistical Significance
0.009
Supporting Reference Compounds
373
E-value
69.9865
Click to view 3D structureLanosterol 14-alpha demethylaseP10613YeastPredicted (SEA)
Prediction Confidence Score
0.319
Applicability Domain
0.459
Statistical Significance
1.70e-04
Supporting Reference Compounds
11
E-value
1.32344
ATP-dependent translocase ABCB1 structureClick to view 3D structureATP-dependent translocase ABCB1P08183HumansPredicted (SEA)
Prediction Confidence Score
0.317
Applicability Domain
0.558
Statistical Significance
0.0114
Supporting Reference Compounds
139
E-value
89.0595
Cytochrome P450 2C9 structureClick to view 3D structureCytochrome P450 2C9P11712HumansPredicted (SEA)
Prediction Confidence Score
0.311
Applicability Domain
0.459
Statistical Significance
0.1019
Supporting Reference Compounds
1245
E-value
793.361
Click to view 3D structureCytochrome P450 11B1, mitochondrialP15150Bos taurusPredicted (SEA)
Prediction Confidence Score
0.308
Applicability Domain
0.459
Statistical Significance
1.40e-04
Supporting Reference Compounds
5
E-value
1.08989
5-hydroxytryptamine receptor 2A structureClick to view 3D structure5-hydroxytryptamine receptor 2AP28223HumansPredicted (SEA)
Prediction Confidence Score
0.306
Applicability Domain
0.618
Statistical Significance
0.0715
Supporting Reference Compounds
955
E-value
557.011
Sodium-dependent dopamine transporter structureClick to view 3D structureSodium-dependent dopamine transporterQ01959HumansPredicted (SEA)
Prediction Confidence Score
0.306
Applicability Domain
0.618
Statistical Significance
0.0352
Supporting Reference Compounds
506
E-value
274.107
D(3) dopamine receptor structureClick to view 3D structureD(3) dopamine receptorP35462HumansPredicted (SEA)
Prediction Confidence Score
0.304
Applicability Domain
0.618
Statistical Significance
0.0645
Supporting Reference Compounds
861
E-value
501.894
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available