Climbazole (CED0013410)

Record Information
Version1.0
Creation Date2016-05-22 05:48:14 UTC
Update Date2026-05-14 19:51:58 UTC
Accession NumberCHEM019080
Identification
Common NameClimbazole
ClassSmall Molecule
Description
Climbazole is an organic compound with the chemical formula C15H17ClN2O2 and an average molecular weight of 292.76 g/mol. Climbazole belongs to the phenol ethers, a class of benzenoids within the organic compounds. Industrially, the substance is utilized as a biocide, a preservative, and an anti-dandruff agent. The compound has been identified in 20 recorded sources across multiple sectors. Within drinking water and water supply systems, it is found in tap water, bottled water, desalinated water, and drinking water. In aquatic systems and sediments, it occurs in freshwater, seawater, groundwater, and surface water. It is also present in wastewater, sanitation, and biosolids, including industrial wastewater, mine wastewater, wastewater treatment effluent, and unspecified wastewater. Additionally, climbazole is found in appliances, HVAC, and refrigerants, specifically in water heaters and water coolers. In the marine, shipping, and aquaculture sector, it is recorded in bilge water and ballast water, while irrigation water represents its presence in agriculture and land management. It has also been detected in three other sectors. Recorded routes of exposure for this compound include touch, oral, and inhalation.
Contaminant Type
  • PMT
Chemical Structure
Synonyms
ValueSource
1-(P-Chlorophenoxy)-1-imidazol-1-yl-3,3-dimethyl-2-butanoneMeSH
Chemical FormulaC15H17ClN2O2
Average Molecular Mass292.760 g/mol
Monoisotopic Mass292.098 g/mol
CAS Registry Number38083-17-9
IUPAC Name1-(4-chlorophenoxy)-1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-one
Traditional Nameclimbazole
SMILESCC(C)(C)C(=O)C(OC1=CC=C(Cl)C=C1)N1C=CN=C1
InChI IdentifierInChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3
InChI KeyOWEGWHBOCFMBLP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol ethers
Sub ClassNot Available
Direct ParentPhenol ethers
Alternative Parents
Substituents
  • Phenoxy compound
  • Phenol ether
  • Chlorobenzene
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • Monocyclic benzene moiety
  • N-substituted imidazole
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • Ketone
  • Azacycle
  • Organoheterocyclic compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organopnictogen compound
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
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 Solubility0.06 g/LALOGPS
logP3.33ALOGPS
logP4.34ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)18.87ChemAxon
pKa (Strongest Basic)6.49ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area44.12 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity77.51 m³·mol⁻¹ChemAxon
Polarizability29.76 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-0090000000-6301c5dd8ca5a25639a9Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-052f-7090000000-10bde2ab5a5f3694da1cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-9310000000-bd2206778b7eb20f5f9dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-0090000000-079c778da0baf9365f3cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-0090000000-915d4943424a9e0aa5b0Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0ufr-9440000000-72c24d13411cdbfbe50cNot AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
237.0Log mg/kg[130:420]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
3Irrigation waterAgriculture & land managementNot Available
27Water CoolersAppliances, HVAC & refrigerantsNot Available
43Water heatersAppliances, HVAC & refrigerantsNot Available
50GroundwaterAquatic systems & sedimentsNot Available
51Surface waterAquatic systems & sedimentsNot Available
52SeawaterAquatic systems & sedimentsNot Available
53FreshwaterAquatic systems & sedimentsNot Available
70Stormwater runoffAutomotive & urban infrastructureNot Available
88Waterproofing spraysBuilding & ConstructionNot Available
115Drinking waterDrinking water & water supplyNot Available
116Tap waterDrinking water & water supplyNot Available
117Bottled waterDrinking water & water supplyNot Available
118Desalinated waterDrinking water & water supplyNot Available
181Ballast waterMarine, shipping & aquacultureNot Available
182Bilge waterMarine, shipping & aquacultureNot Available
233BrushesPersonal care & cosmeticsNot Available
468Industrial wastewaterWastewater, sanitation & biosolidsNot Available
470Wastewater treatment effluentWastewater, sanitation & biosolidsNot Available
475Mine wastewaterWastewater, sanitation & biosolidsNot Available
477Wastewater, unspecifiedWastewater, sanitation & biosolidsNot Available
490Personal care & cosmeticsNot Available
564Soap DispensersHousehold cleaning & consumer productsNot Available
583Anchoring EquipmentMarine, shipping & aquacultureNot Available
602MolluscicidesAgriculture & land managementNot Available
609AftershavePersonal care & cosmeticsNot Available
612Body Washing Or Cleaning ImplementsPersonal care & cosmeticsNot Available
613DepilatoriesPersonal care & cosmeticsNot Available
616Face Mask CosmeticsPersonal care & cosmeticsNot Available
617Lip Care ProductsPersonal care & cosmeticsNot Available
619Manicure PedicurePersonal care & cosmeticsNot Available
650Purses Luggage Hand BagsTextiles, leather & furnishingsNot Available
Pathways
0 pathways

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)149.081
Click to view 3D structureCytochrome P450 14alpha-demethylaseA1XG20Penicillium digitatumPredicted (SEA)0.155698
Cytochrome P450 2D6 structureClick to view 3D structureCytochrome P450 2D6P10635HumansPredicted (SEA)316.457
Cytochrome P450 1A2 structureClick to view 3D structureCytochrome P450 1A2P05177HumansPredicted (SEA)272.239
Click to view 3D structureCytochrome P450 26A1O43174HumansPredicted (SEA)4.9045
Click to view 3D structure1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrialQ07973HumansPredicted (SEA)1.86838
Cytochrome P450 2C9 structureClick to view 3D structureCytochrome P450 2C9P11712HumansPredicted (SEA)1064.74
Aromatase structureClick to view 3D structureAromataseP11511HumansPredicted (SEA)77.1486
Click to view 3D structureSteroid 17-alpha-hydroxylase/17,20 lyaseP11715Rattus norvegicusPredicted (SEA)12.6116
Click to view 3D structure25-hydroxyvitamin D-1 alpha hydroxylase, mitochondrialO35084Mus musculusPredicted (SEA)1.32344
Cytochrome P450 2C19 structureClick to view 3D structureCytochrome P450 2C19P33261HumansPredicted (SEA)768.605
Peroxisome proliferator-activated receptor alpha structureClick to view 3D structurePeroxisome proliferator-activated receptor alphaQ07869HumansPredicted (SEA)190.731
Sodium-dependent dopamine transporter structureClick to view 3D structureSodium-dependent dopamine transporterQ01959HumansPredicted (SEA)553.119
5-hydroxytryptamine receptor 2A structureClick to view 3D structure5-hydroxytryptamine receptor 2AP28223HumansPredicted (SEA)1062.8
Adenosine receptor A3 structureClick to view 3D structureAdenosine receptor A3P0DMS8HumansPredicted (SEA)372.898
5-hydroxytryptamine receptor 2C structureClick to view 3D structure5-hydroxytryptamine receptor 2CP28335HumansPredicted (SEA)917.453
Click to view 3D structureHeme oxygenase 1P06762Rattus norvegicusPredicted (SEA)6.61718
Click to view 3D structureSterol 14-alpha demethylaseQ7Z1V1Trypanosoma cruzi (strain CL Brener)Predicted (SEA)9.26406
Click to view 3D structureCytochrome P450 2A2P15149RatPredicted (SEA)7.00643
Click to view 3D structureLanosterol 14-alpha demethylaseQ4PJW3Bos taurusPredicted (SEA)6.92858
Click to view 3D structureCholesterol side-chain cleavage enzyme, mitochondrialP14137Rattus norvegicusPredicted (SEA)7.00643
Click to view 3D structureCytochrome P450 7A1P18125Rattus norvegicusPredicted (SEA)7.00643
Cytochrome P450 11B1, mitochondrial structureClick to view 3D structureCytochrome P450 11B1, mitochondrialP15538HumansPredicted (SEA)51.5362
Peroxisome proliferator-activated receptor gamma structureClick to view 3D structurePeroxisome proliferator-activated receptor gammaP37231HumansPredicted (SEA)339.812
Glycogen synthase kinase-3 beta structureClick to view 3D structureGlycogen synthase kinase-3 betaP49841HumansPredicted (SEA)1957.99
Concentrations
StatusValueUnitSample LocationReference
Detected and Quantified240ng/LHallau,Klettgau
Detected and Quantified160ng/LVernier,Aïre
Detected and Quantified230ng/LAffoltern,Zwillikon
External Links
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI ID83719
PubChem Compound ID37907
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References