levocetrizine (CED0006236)

Record Information
Version1.0
Creation Date2016-06-03 13:32:17 UTC
Update Date2026-05-14 18:19:17 UTC
SynCED IDCED0006236
Secondary Accession Numbers
  • CHEM045635
Identification
Common Namelevocetrizine
ClassSmall Molecule
Description
Levocetrizine is an organic compound with the formula C21H25ClN2O3 and an average molecular weight of 388.89 g/mol. Levocetrizine belongs to the diphenylmethanes, a subclass of benzene and substituted derivatives within the organic compounds. It acts as an antagonist and inhibitor of the Histamine H1 receptor (HRH1). This compound is found in or released from three recorded sources, including antihistamines within healthcare, pharmaceuticals, and veterinary products, as well as tobacco product cases and other smoking requisites within household cleaning and consumer products. Recorded exposure routes for levocetrizine include oral, topical, and transdermal administration.
Contaminant TypeNot Available
Chemical Structure
SynonymsNot Available
Chemical FormulaC21H25ClN2O3
Average Molecular Mass388.890 g/mol
Monoisotopic Mass388.155 g/mol
CAS Registry Number130018-77-8
IUPAC Name2-(2-{4-[(R)-(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)acetic acid
Traditional Name(-)-cetirizine
SMILESOC(=O)COCCN1CCN(CC1)[C@H](C1=CC=CC=C1)C1=CC=C(Cl)C=C1
InChI IdentifierInChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)/t21-/m1/s1
InChI KeyZKLPARSLTMPFCP-OAQYLSRUSA-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 Properties
PropertyValueSource
Water Solubility0.066 g/LALOGPS
logP2.98ALOGPS
logP0.87ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)3.59ChemAxon
pKa (Strongest Basic)7.42ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area53.01 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity106.87 m³·mol⁻¹ChemAxon
Polarizability41.93 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-0019000000-e24b60aef9a19aa0ca89Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-0090000000-4fbbabe7bf3d0ad4cab5Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-0190000000-8783499dc5c2d31a3f7aNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0uxr-0790000000-4efaf73700a535eb98e9Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-014i-0920000000-f952b59e46cde6d2cfacNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-0492000000-90537be4971a327c0fb1Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-0019000000-58e20ce62a59f675cad0Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-0009000000-58c22d9c2a348a178a48Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-014i-0920000000-0748e88c1e23b2b0200eNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-0390000000-efda2d1abd40f8bd94feNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-0090000000-a60f7bcdabd639aa21ddNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-0019000000-76518322dde439317273Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-0190000000-c4bdb447141670af52f0Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0uxr-0790000000-872a3be1b72397cf7c9fNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-0019000000-e2cc239f762011eb0c4dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0w2i-1169000000-185e6899ae017256a767Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0udi-3391000000-bfd70499959ae71093ebNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-0009000000-caf1604c9603d45a6712Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-1119000000-61c40cd9a0e9b76b5e91Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-056r-9162000000-08731719ee47b215e4c7Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00kr-0019000000-0c5e69814c3e65c1bb03Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00kr-3069000000-040dc5b68ae9b49650d1Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0h0u-3292000000-27313a2e9a6a6cb48e7bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0f79-0089000000-3f59e7cc38d9510dbdafNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0udi-0090000000-35c9b971bf421f75d391Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0udi-0090000000-1e264e7d52e0ff1c99eaNot AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
766.0 Log mg/kg [430:1400]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
CEDs000393Antihistamines?Antihistamines are a class of synthetic chemicals primarily used to alleviate allergic reactions by blocking the action of histamine in the body.Healthcare, pharmaceuticals & veterinary productsNot 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
CEDs000518Electrically Stimulated Smoking Devices?Electrically stimulated smoking devices, commonly known as e-cigarettes or vape pens, utilize electrical components to heat a liquid solution, often containing nicotine, flavorings, and other additives, to produce an aerosol for inhalation.Electrical & Electronic EquipmentNot Available
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 EquipmentNot Available
CEDs000560Other Smoking Requisites?Other smoking requisites, including items such as lighters, matches, and rolling papers, can introduce synthetic chemical contamination through various components and additives.Household cleaning & consumer productsNot Available
CEDs000561Perfumes Within Detergents And Soaps?Perfumes within detergents and soaps are synthetic fragrance compounds added to enhance the sensory experience of cleaning products.Household cleaning & consumer productsNot Available
CEDs000567Tobacco Product Cases?Tobacco product cases can serve as a source of synthetic chemical contamination due to the presence of various additives and chemicals used in tobacco processing and product manufacturing.Household cleaning & consumer productsNot Available
CEDs000580Manufacture Preparation Of Tobacco Products?The manufacture and preparation of tobacco products involve various processes that can result in the introduction of synthetic chemicals into the environment.Industrial manufacturing & chemical processingNot Available
CEDs000610Aftersun Products?Aftersun products are designed to soothe and hydrate the skin after sun exposure, often containing various synthetic chemicals such as emollients, preservatives, and fragrances.Personal care & cosmeticsNot 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
CEDs000615Eye Makeup Products?Eye makeup products, including mascaras, eyeliners, and eyeshadows, often contain a variety of synthetic chemicals such as pigments, preservatives, and film-forming agents.Personal care & cosmeticsNot Available
CEDs000617Lip Care Products?Lip care products, including lipsticks, balms, and glosses, often contain a variety of synthetic chemicals such as parabens, phthalates, and synthetic fragrances.Personal care & cosmeticsNot Available
CEDs000618Lip Makeup Products?Lip makeup products, such as lipsticks, lip glosses, and lip liners, often contain a variety of synthetic chemicals, including pigments, preservatives, and emollients.Personal care & cosmeticsNot Available
CEDs000650Purses Luggage Hand Bags?Purses, luggage, and handbags are often manufactured using synthetic materials such as polyvinyl chloride (PVC), polyurethane, and various types of nylon.Textiles, leather & furnishingsNot Available
CEDs000651Purses Money Bags Wallets?Purses, money bags, and wallets are often manufactured using synthetic materials, including plastics, polyurethanes, and various treated fabrics.Textiles, leather & furnishingsNot Available
CEDs000671Airplanes And Helicopters?Airplanes and helicopters are significant sources of synthetic chemical contamination primarily through the use of aviation fuels, lubricants, and de-icing agents.Aviation & AerospaceNot Available
CEDs000685Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.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
CEDs000730Contact Lens Cases?Contact lens cases are small containers designed to store contact lenses in a sterile environment, typically made from various synthetic materials including plastics such as polypropylene or polycarbonate.Healthcare, pharmaceuticals & veterinary productsNot 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
5 pathwaysPathway Source: PathBank
Targets
StructureProteinUniProt IDOrganismRelationshipDetails
D(3) dopamine receptor structureClick to view 3D structureD(3) dopamine receptorP35462HumansPredicted (SEA)
Prediction Confidence Score
0.399
Applicability Domain
0.424
Statistical Significance
0.0157
Supporting Reference Compounds
861
E-value
122.613
Sigma non-opioid intracellular receptor 1 structureClick to view 3D structureSigma non-opioid intracellular receptor 1Q99720HumansPredicted (SEA)
Prediction Confidence Score
0.395
Applicability Domain
0.426
Statistical Significance
0.0129
Supporting Reference Compounds
562
E-value
100.192
5-hydroxytryptamine receptor 2A structureClick to view 3D structure5-hydroxytryptamine receptor 2AP28223HumansPredicted (SEA)
Prediction Confidence Score
0.385
Applicability Domain
0.413
Statistical Significance
0.0219
Supporting Reference Compounds
955
E-value
170.723
Sodium-dependent dopamine transporter structureClick to view 3D structureSodium-dependent dopamine transporterQ01959HumansPredicted (SEA)
Prediction Confidence Score
0.383
Applicability Domain
0.413
Statistical Significance
0.0074
Supporting Reference Compounds
506
E-value
57.3749
Click to view 3D structureSodium-dependent dopamine transporterP23977Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.375
Applicability Domain
0.426
Statistical Significance
0.0052
Supporting Reference Compounds
203
E-value
40.1702
Click to view 3D structureSodium-dependent serotonin transporterP31652Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.375
Applicability Domain
0.426
Statistical Significance
0.0086
Supporting Reference Compounds
297
E-value
66.9503
D(2) dopamine receptor structureClick to view 3D structureD(2) dopamine receptorP14416HumansPredicted (SEA)
Prediction Confidence Score
0.375
Applicability Domain
0.4
Statistical Significance
0.0284
Supporting Reference Compounds
1103
E-value
220.936
Histamine H1 receptor structureClick to view 3D structureHistamine H1 receptorP35367HumansPredicted (SEA)
Prediction Confidence Score
0.372
Applicability Domain
0.413
Statistical Significance
0.0139
Supporting Reference Compounds
507
E-value
108.055
Sodium-dependent serotonin transporter structureClick to view 3D structureSodium-dependent serotonin transporterP31645HumansPredicted (SEA)
Prediction Confidence Score
0.372
Applicability Domain
0.396
Statistical Significance
0.0153
Supporting Reference Compounds
593
E-value
118.876
Sodium-dependent noradrenaline transporter structureClick to view 3D structureSodium-dependent noradrenaline transporterP23975HumansPredicted (SEA)
Prediction Confidence Score
0.371
Applicability Domain
0.396
Statistical Significance
0.0085
Supporting Reference Compounds
451
E-value
66.5611
Mu-type opioid receptor structureClick to view 3D structureMu-type opioid receptorP35372HumansPredicted (SEA)
Prediction Confidence Score
0.366
Applicability Domain
0.403
Statistical Significance
0.0309
Supporting Reference Compounds
527
E-value
240.632
Muscarinic acetylcholine receptor M4 structureClick to view 3D structureMuscarinic acetylcholine receptor M4P08173HumansPredicted (SEA)
Prediction Confidence Score
0.364
Applicability Domain
0.413
Statistical Significance
0.0039
Supporting Reference Compounds
297
E-value
30.5947
5-hydroxytryptamine receptor 2B structureClick to view 3D structure5-hydroxytryptamine receptor 2BP41595HumansPredicted (SEA)
Prediction Confidence Score
0.363
Applicability Domain
0.413
Statistical Significance
0.015
Supporting Reference Compounds
686
E-value
116.618
Voltage-gated inwardly rectifying potassium channel KCNH2 structureClick to view 3D structureVoltage-gated inwardly rectifying potassium channel KCNH2Q12809HumansPredicted (SEA)
Prediction Confidence Score
0.363
Applicability Domain
0.446
Statistical Significance
0.0512
Supporting Reference Compounds
1498
E-value
398.822
Polyunsaturated fatty acid 5-lipoxygenase structureClick to view 3D structurePolyunsaturated fatty acid 5-lipoxygenaseP09917HumansPredicted (SEA)
Prediction Confidence Score
0.362
Applicability Domain
0.458
Statistical Significance
0.0041
Supporting Reference Compounds
182
E-value
31.996
Muscarinic acetylcholine receptor M1 structureClick to view 3D structureMuscarinic acetylcholine receptor M1P11229HumansPredicted (SEA)
Prediction Confidence Score
0.36
Applicability Domain
0.413
Statistical Significance
0.007
Supporting Reference Compounds
385
E-value
54.6502
Alpha-2A adrenergic receptor structureClick to view 3D structureAlpha-2A adrenergic receptorP08913HumansPredicted (SEA)
Prediction Confidence Score
0.359
Applicability Domain
0.413
Statistical Significance
0.0115
Supporting Reference Compounds
487
E-value
89.2931
Muscarinic acetylcholine receptor M5 structureClick to view 3D structureMuscarinic acetylcholine receptor M5P08912HumansPredicted (SEA)
Prediction Confidence Score
0.358
Applicability Domain
0.413
Statistical Significance
0.0039
Supporting Reference Compounds
266
E-value
30.3612
Muscarinic acetylcholine receptor M3 structureClick to view 3D structureMuscarinic acetylcholine receptor M3P20309HumansPredicted (SEA)
Prediction Confidence Score
0.358
Applicability Domain
0.413
Statistical Significance
0.0048
Supporting Reference Compounds
310
E-value
37.6012
Cytochrome P450 2D6 structureClick to view 3D structureCytochrome P450 2D6P10635HumansPredicted (SEA)
Prediction Confidence Score
0.357
Applicability Domain
0.413
Statistical Significance
0.0291
Supporting Reference Compounds
1130
E-value
226.386
Click to view 3D structureAlpha-1B adrenergic receptorP15823Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.357
Applicability Domain
0.413
Statistical Significance
0.0043
Supporting Reference Compounds
130
E-value
33.2416
Click to view 3D structureVoltage-dependent T-type calcium channel subunit alpha-1GO43497HumansPredicted (SEA)
Prediction Confidence Score
0.356
Applicability Domain
0.549
Statistical Significance
2.80e-04
Supporting Reference Compounds
27
E-value
2.17978
Delta-type opioid receptor structureClick to view 3D structureDelta-type opioid receptorP41143HumansPredicted (SEA)
Prediction Confidence Score
0.356
Applicability Domain
0.403
Statistical Significance
0.0327
Supporting Reference Compounds
427
E-value
254.333
Click to view 3D structureAlpha-1D adrenergic receptorP25100HumansPredicted (SEA)
Prediction Confidence Score
0.352
Applicability Domain
0.413
Statistical Significance
0.0087
Supporting Reference Compounds
258
E-value
67.7288
Click to view 3D structure5-hydroxytryptamine receptor 1AP19327Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.351
Applicability Domain
0.396
Statistical Significance
0.0229
Supporting Reference Compounds
541
E-value
178.041
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available