1-chloro-4-propan-2-ylbenzene (CED0220480)

Record Information
Version1.0
Creation Date2026-08-25 08:28:11 UTC
Update Date2026-08-25 08:28:11 UTC
SynCED IDCED0220480
Secondary Accession Numbers
  • CHEM262110
Identification
Common Name1-chloro-4-propan-2-ylbenzene
ClassSmall Molecule
Description
1-chloro-4-propan-2-ylbenzene (C9H11Cl) is an organic compound with an average molecular weight of 154.63 g/mol. 1-chloro-4-propan-2-ylbenzene belongs to the cumenes, a subclass of benzene and substituted derivatives within the organic compounds. This benzenoid substance has been found in or released from one recorded source: electrical and electronic equipment, specifically television systems.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC9H11Cl
Average Molecular Mass154.630 g/mol
Monoisotopic Mass154.055 g/mol
CAS Registry Number2621-46-7
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C9H11Cl/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,1-2H3
InChI KeyFHBSIIZALGOVLM-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
2713.0 Log mg/kg [1500:4800]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
CEDs000010Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.Agriculture & land managementPubChem
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
CEDs000537Television Systems?Television systems can be a source of synthetic chemical contamination due to the various materials and components used in their manufacture and operation.Electrical & Electronic EquipmentPubChem
CEDs000545Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.Food, food processing & cookwarePubChem
CEDs000584Buoys?Buoys, often used for navigation and marine monitoring, can be sources of synthetic chemical contamination due to the materials and coatings employed in their construction.Marine, shipping & aquaculturePubChem
CEDs000596Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.Agriculture & land managementPubChem
CEDs000603Nematocides?Nematocides are synthetic chemicals specifically designed to control nematodes, which are microscopic roundworms that can cause significant damage to crops and plants.Agriculture & land managementPubChem
CEDs000685Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.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
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Sodium-dependent dopamine transporter structureClick to view 3D structureSodium-dependent dopamine transporterQ01959HumansPredicted (SEA)
Prediction Confidence Score
0.386
Applicability Domain
0.44
Statistical Significance
0.0071
Supporting Reference Compounds
506
E-value
55.4286
Click to view 3D structureReverse transcriptaseQ06347Human immunodeficiency virus 2Predicted (SEA)
Prediction Confidence Score
0.357
Applicability Domain
0.357
Statistical Significance
2.00e-05
Supporting Reference Compounds
1
E-value
0.155698
Sodium-dependent serotonin transporter structureClick to view 3D structureSodium-dependent serotonin transporterP31645HumansPredicted (SEA)
Prediction Confidence Score
0.35
Applicability Domain
0.393
Statistical Significance
0.0207
Supporting Reference Compounds
593
E-value
161.148
Click to view 3D structureSodium-dependent serotonin transporterP31652Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.343
Applicability Domain
0.44
Statistical Significance
0.0142
Supporting Reference Compounds
297
E-value
110.546
Sodium-dependent noradrenaline transporter structureClick to view 3D structureSodium-dependent noradrenaline transporterP23975HumansPredicted (SEA)
Prediction Confidence Score
0.342
Applicability Domain
0.44
Statistical Significance
0.0142
Supporting Reference Compounds
451
E-value
110.779
Click to view 3D structureSodium-dependent dopamine transporterP23977Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.332
Applicability Domain
0.393
Statistical Significance
0.0101
Supporting Reference Compounds
203
E-value
78.6277
Sigma non-opioid intracellular receptor 1 structureClick to view 3D structureSigma non-opioid intracellular receptor 1Q99720HumansPredicted (SEA)
Prediction Confidence Score
0.308
Applicability Domain
0.423
Statistical Significance
0.0535
Supporting Reference Compounds
562
E-value
416.182
Prostaglandin G/H synthase 1 structureClick to view 3D structureProstaglandin G/H synthase 1P23219HumansPredicted (SEA)
Prediction Confidence Score
0.294
Applicability Domain
0.385
Statistical Significance
0.0118
Supporting Reference Compounds
136
E-value
91.7842
Click to view 3D structurerRNA adenine N-6-methyltransferaseP02979Staphylococcus aureusPredicted (SEA)
Prediction Confidence Score
0.289
Applicability Domain
0.289 Low confidence
Statistical Significance
1.60e-04
Supporting Reference Compounds
1
E-value
1.24559
Click to view 3D structure23S rRNA methylase leader peptideP10739Escherichia coliPredicted (SEA)
Prediction Confidence Score
0.289
Applicability Domain
0.289 Low confidence
Statistical Significance
1.60e-04
Supporting Reference Compounds
1
E-value
1.24559
Cytochrome P450 2D6 structureClick to view 3D structureCytochrome P450 2D6P10635HumansPredicted (SEA)
Prediction Confidence Score
0.281
Applicability Domain
0.379
Statistical Significance
0.1892
Supporting Reference Compounds
1130
E-value
1473.22
Prostaglandin G/H synthase 2 structureClick to view 3D structureProstaglandin G/H synthase 2P35354HumansPredicted (SEA)
Prediction Confidence Score
0.28
Applicability Domain
0.308
Statistical Significance
0.0299
Supporting Reference Compounds
201
E-value
232.613
Click to view 3D structureTransporterQ63380Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.273
Applicability Domain
0.393
Statistical Significance
0.0084
Supporting Reference Compounds
54
E-value
65.3155
D(3) dopamine receptor structureClick to view 3D structureD(3) dopamine receptorP35462HumansPredicted (SEA)
Prediction Confidence Score
0.273
Applicability Domain
0.353
Statistical Significance
0.1351
Supporting Reference Compounds
861
E-value
1051.59
5-hydroxytryptamine receptor 2C structureClick to view 3D structure5-hydroxytryptamine receptor 2CP28335HumansPredicted (SEA)
Prediction Confidence Score
0.266
Applicability Domain
0.316
Statistical Significance
0.1701
Supporting Reference Compounds
823
E-value
1324.37
5-hydroxytryptamine receptor 2B structureClick to view 3D structure5-hydroxytryptamine receptor 2BP41595HumansPredicted (SEA)
Prediction Confidence Score
0.263
Applicability Domain
0.379
Statistical Significance
0.1525
Supporting Reference Compounds
686
E-value
1187.36
Alpha-2A adrenergic receptor structureClick to view 3D structureAlpha-2A adrenergic receptorP08913HumansPredicted (SEA)
Prediction Confidence Score
0.261
Applicability Domain
0.379
Statistical Significance
0.1173
Supporting Reference Compounds
487
E-value
912.86
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)
Prediction Confidence Score
0.261
Applicability Domain
0.279 Low confidence
Statistical Significance
0.4475
Supporting Reference Compounds
1538
E-value
3483.44
Adenosine receptor A3 structureClick to view 3D structureAdenosine receptor A3P0DMS8HumansPredicted (SEA)
Prediction Confidence Score
0.26
Applicability Domain
0.379
Statistical Significance
0.0853
Supporting Reference Compounds
391
E-value
664.287
5-hydroxytryptamine receptor 2A structureClick to view 3D structure5-hydroxytryptamine receptor 2AP28223HumansPredicted (SEA)
Prediction Confidence Score
0.26
Applicability Domain
0.316
Statistical Significance
0.2251
Supporting Reference Compounds
955
E-value
1752.39
Click to view 3D structureNorepinephrine transporterQ9WTR4Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.258
Applicability Domain
0.353
Statistical Significance
0.0275
Supporting Reference Compounds
112
E-value
213.774
Superoxide dismutase [Cu-Zn] structureClick to view 3D structureSuperoxide dismutase [Cu-Zn]P00441HumansPredicted (SEA)
Prediction Confidence Score
0.257
Applicability Domain
0.257 Low confidence
Statistical Significance
0.0012
Supporting Reference Compounds
1
E-value
9.57545
Aromatase structureClick to view 3D structureAromataseP11511HumansPredicted (SEA)
Prediction Confidence Score
0.252
Applicability Domain
0.379
Statistical Significance
0.0291
Supporting Reference Compounds
127
E-value
226.775
Histamine H1 receptor structureClick to view 3D structureHistamine H1 receptorP35367HumansPredicted (SEA)
Prediction Confidence Score
0.252
Applicability Domain
0.316
Statistical Significance
0.1852
Supporting Reference Compounds
507
E-value
1441.69
Polyunsaturated fatty acid 5-lipoxygenase structureClick to view 3D structurePolyunsaturated fatty acid 5-lipoxygenaseP09917HumansPredicted (SEA)
Prediction Confidence Score
0.251
Applicability Domain
0.294 Low confidence
Statistical Significance
0.059
Supporting Reference Compounds
182
E-value
458.999
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available