(1,2-Dichloroethyl)benzene (CED0053596)

Record Information
Version1.0
Creation Date2026-04-04 19:05:33 UTC
Update Date2026-08-25 02:30:35 UTC
SynCED IDCED0053596
Secondary Accession Numbers
  • CHEM078725
Identification
Common Name(1,2-Dichloroethyl)benzene
ClassSmall Molecule
Description
(1,2-Dichloroethyl)benzene belongs to the benzene and substituted derivatives, a class of benzenoids within the organic compounds. This compound has the chemical formula C8H8Cl2 and an average molecular weight of 175.05 g/mol.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC8H8Cl2
Average Molecular Mass175.050 g/mol
Monoisotopic Mass174.000 g/mol
CAS Registry Number1074-11-9
IUPAC NameNot Available
Traditional NameNot Available
SMILESClCC(Cl)C1=CC=CC=C1
InChI IdentifierInChI=1/C8H8Cl2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8H,6H2
InChI KeyGCXHSBQTVXCWBK-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
3016.0 Log mg/kg [1700:5400]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
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 EquipmentPubChem
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 EquipmentPubChem
CEDs000614Essential Oils Or Perfumes?Essential oils and perfumes are complex mixtures of volatile compounds derived from natural or synthetic sources, commonly used for their aromatic properties.Personal care & cosmeticsPubChem
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 & ConstructionPubChem
CEDs000690Lime?Lime, primarily comprised of calcium oxide (CaO) or calcium hydroxide (Ca(OH)₂), is widely used in various applications, including as a key ingredient in mortars, plasters, and cement.Building & ConstructionPubChem
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 processingPubChem
CEDs000739Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.Paper, pulp & fiber productsPubChem
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 productsPubChem
CEDs000744Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.Wastewater, sanitation & biosolidsPubChem
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Mandelate racemase structureClick to view 3D structureMandelate racemaseP11444Pseudomonas putidaPredicted (SEA)
Prediction Confidence Score
0.31
Applicability Domain
0.31
Statistical Significance
1.70e-04
Supporting Reference Compounds
1
E-value
1.32344
Histamine H1 receptor structureClick to view 3D structureHistamine H1 receptorP35367HumansPredicted (SEA)
Prediction Confidence Score
0.3
Applicability Domain
0.417
Statistical Significance
0.0498
Supporting Reference Compounds
507
E-value
387.378
5-hydroxytryptamine receptor 2A structureClick to view 3D structure5-hydroxytryptamine receptor 2AP28223HumansPredicted (SEA)
Prediction Confidence Score
0.3
Applicability Domain
0.417
Statistical Significance
0.081
Supporting Reference Compounds
955
E-value
630.345
Trace amine-associated receptor 1 structureClick to view 3D structureTrace amine-associated receptor 1Q96RJ0HumansPredicted (SEA)
Prediction Confidence Score
0.291
Applicability Domain
0.417
Statistical Significance
0.0049
Supporting Reference Compounds
63
E-value
38.4575
5-hydroxytryptamine receptor 2A structureClick to view 3D structure5-hydroxytryptamine receptor 2AP14842Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.288
Applicability Domain
0.417
Statistical Significance
0.0515
Supporting Reference Compounds
380
E-value
401.079
5-hydroxytryptamine receptor 2B structureClick to view 3D structure5-hydroxytryptamine receptor 2BP41595HumansPredicted (SEA)
Prediction Confidence Score
0.282
Applicability Domain
0.313
Statistical Significance
0.0845
Supporting Reference Compounds
686
E-value
657.592
Click to view 3D structureSodium-dependent dopamine transporterP23977Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.282
Applicability Domain
0.303
Statistical Significance
0.0288
Supporting Reference Compounds
203
E-value
224.05
Cytochrome P450 2D6 structureClick to view 3D structureCytochrome P450 2D6P10635HumansPredicted (SEA)
Prediction Confidence Score
0.282
Applicability Domain
0.31
Statistical Significance
0.1827
Supporting Reference Compounds
1130
E-value
1422.38
Sodium-dependent noradrenaline transporter structureClick to view 3D structureSodium-dependent noradrenaline transporterP23975HumansPredicted (SEA)
Prediction Confidence Score
0.276
Applicability Domain
0.303
Statistical Significance
0.068
Supporting Reference Compounds
451
E-value
529.141
Sodium-dependent dopamine transporter structureClick to view 3D structureSodium-dependent dopamine transporterQ01959HumansPredicted (SEA)
Prediction Confidence Score
0.275
Applicability Domain
0.286 Low confidence
Statistical Significance
0.0806
Supporting Reference Compounds
506
E-value
627.543
Voltage-gated inwardly rectifying potassium channel KCNH2 structureClick to view 3D structureVoltage-gated inwardly rectifying potassium channel KCNH2Q12809HumansPredicted (SEA)
Prediction Confidence Score
0.27
Applicability Domain
0.303
Statistical Significance
0.3437
Supporting Reference Compounds
1498
E-value
2675.76
Tyrosine-protein kinase ABL1 structureClick to view 3D structureTyrosine-protein kinase ABL1P00519HumansPredicted (SEA)
Prediction Confidence Score
0.27
Applicability Domain
0.319
Statistical Significance
0.2158
Supporting Reference Compounds
927
E-value
1679.67
Proto-oncogene tyrosine-protein kinase Src structureClick to view 3D structureProto-oncogene tyrosine-protein kinase SrcP12931HumansPredicted (SEA)
Prediction Confidence Score
0.27
Applicability Domain
0.319
Statistical Significance
0.2338
Supporting Reference Compounds
1158
E-value
1820.19
Click to view 3D structureSodium-dependent serotonin transporterP31652Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.269
Applicability Domain
0.303
Statistical Significance
0.0613
Supporting Reference Compounds
297
E-value
477.605
Sigma non-opioid intracellular receptor 1 structureClick to view 3D structureSigma non-opioid intracellular receptor 1Q99720HumansPredicted (SEA)
Prediction Confidence Score
0.268
Applicability Domain
0.303
Statistical Significance
0.13
Supporting Reference Compounds
562
E-value
1011.81
Muscarinic acetylcholine receptor M1 structureClick to view 3D structureMuscarinic acetylcholine receptor M1P11229HumansPredicted (SEA)
Prediction Confidence Score
0.267
Applicability Domain
0.303
Statistical Significance
0.0822
Supporting Reference Compounds
385
E-value
639.687
Muscarinic acetylcholine receptor M3 structureClick to view 3D structureMuscarinic acetylcholine receptor M3P20309HumansPredicted (SEA)
Prediction Confidence Score
0.267
Applicability Domain
0.303
Statistical Significance
0.0633
Supporting Reference Compounds
310
E-value
492.63
Muscarinic acetylcholine receptor M4 structureClick to view 3D structureMuscarinic acetylcholine receptor M4P08173HumansPredicted (SEA)
Prediction Confidence Score
0.267
Applicability Domain
0.303
Statistical Significance
0.0607
Supporting Reference Compounds
297
E-value
472.934
Sodium-dependent serotonin transporter structureClick to view 3D structureSodium-dependent serotonin transporterP31645HumansPredicted (SEA)
Prediction Confidence Score
0.266
Applicability Domain
0.276 Low confidence
Statistical Significance
0.1204
Supporting Reference Compounds
593
E-value
937.538
Muscarinic acetylcholine receptor M5 structureClick to view 3D structureMuscarinic acetylcholine receptor M5P08912HumansPredicted (SEA)
Prediction Confidence Score
0.264
Applicability Domain
0.303
Statistical Significance
0.0621
Supporting Reference Compounds
266
E-value
483.21
5-hydroxytryptamine receptor 2C structureClick to view 3D structure5-hydroxytryptamine receptor 2CP28335HumansPredicted (SEA)
Prediction Confidence Score
0.263
Applicability Domain
0.303
Statistical Significance
0.1849
Supporting Reference Compounds
823
E-value
1439.28
Muscarinic acetylcholine receptor M2 structureClick to view 3D structureMuscarinic acetylcholine receptor M2P08172HumansPredicted (SEA)
Prediction Confidence Score
0.261
Applicability Domain
0.303
Statistical Significance
0.096
Supporting Reference Compounds
373
E-value
747.586
Alpha-2A adrenergic receptor structureClick to view 3D structureAlpha-2A adrenergic receptorP08913HumansPredicted (SEA)
Prediction Confidence Score
0.257
Applicability Domain
0.281 Low confidence
Statistical Significance
0.1352
Supporting Reference Compounds
487
E-value
1052.6
Histone deacetylase 4 structureClick to view 3D structureHistone deacetylase 4P56524HumansPredicted (SEA)
Prediction Confidence Score
0.255
Applicability Domain
0.3
Statistical Significance
0.0926
Supporting Reference Compounds
185
E-value
720.728
Trace amine-associated receptor 1 structureClick to view 3D structureTrace amine-associated receptor 1Q923Y8Mus musculusPredicted (SEA)
Prediction Confidence Score
0.254
Applicability Domain
0.276 Low confidence
Statistical Significance
0.0031
Supporting Reference Compounds
18
E-value
24.5225
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available