Butyl 2,2-dichloro-2-phenoxyacetate (CED0235781)

Record Information
Version1.0
Creation Date2026-08-27 19:29:09 UTC
Update Date2026-08-27 19:29:09 UTC
Accession NumberCHEM279769
Identification
Common NameButyl 2,2-dichloro-2-phenoxyacetate
ClassSmall Molecule
Description
Butyl 2,2-dichloro-2-phenoxyacetate belongs to the phenoxyacetic acid derivatives, a subclass of benzene and substituted derivatives within the organic compounds. It is categorized under the benzenoids superclass. This compound has the formula C12H14Cl2O3 and an average molecular weight of 277.14 g/mol.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC12H14Cl2O3
Average Molecular MassNot Available
Monoisotopic Mass276.032 g/mol
CAS Registry Number64047-35-4
IUPAC NameNot Available
Traditional NameNot Available
SMILESCCCCOC(=O)C(OC1=CC=CC=C1)(Cl)Cl
InChI IdentifierInChI=1S/C12H14Cl2O3/c1-2-3-9-16-11(15)12(13,14)17-10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3
InChI KeySIELAEDSLMYTRT-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
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
1301.0Log mg/kg[730:2300]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
678Nitrogenous FertilisersAgriculture & land managementNot Available
679Phosphatic FertilisersAgriculture & land managementNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
UDP-3-O-acyl-N-acetylglucosamine deacetylase structureClick to view 3D structureUDP-3-O-acyl-N-acetylglucosamine deacetylaseO67648Aquifex aeolicus (strain VF5)Predicted (SEA)5.3716
Click to view 3D structurePancreatic alpha-amylaseP00689Rattus norvegicusPredicted (SEA)0.467095
Muscarinic acetylcholine receptor M2 structureClick to view 3D structureMuscarinic acetylcholine receptor M2P08172HumansPredicted (SEA)58.0755
Muscarinic acetylcholine receptor M1 structureClick to view 3D structureMuscarinic acetylcholine receptor M1P11229HumansPredicted (SEA)79.4841
Muscarinic acetylcholine receptor M3 structureClick to view 3D structureMuscarinic acetylcholine receptor M3P20309HumansPredicted (SEA)52.4704
Muscarinic acetylcholine receptor M4 structureClick to view 3D structureMuscarinic acetylcholine receptor M4P08173HumansPredicted (SEA)49.7457
Click to view 3D structureMuscarinic acetylcholine receptor M2P10980Rattus norvegicusPredicted (SEA)21.4864
Peroxisome proliferator-activated receptor alpha structureClick to view 3D structurePeroxisome proliferator-activated receptor alphaQ07869HumansPredicted (SEA)61.0338
Click to view 3D structureMuscarinic acetylcholine receptor M1Q8WMX0Bos taurusPredicted (SEA)4.20386
Peroxisome proliferator-activated receptor gamma structureClick to view 3D structurePeroxisome proliferator-activated receptor gammaP37231HumansPredicted (SEA)111.247
Sigma non-opioid intracellular receptor 1 structureClick to view 3D structureSigma non-opioid intracellular receptor 1Q99720HumansPredicted (SEA)414.858
Click to view 3D structureAlkaline ceramidase 2Q5QJU3HumansPredicted (SEA)14.7914
Muscarinic acetylcholine receptor M5 structureClick to view 3D structureMuscarinic acetylcholine receptor M5P08912HumansPredicted (SEA)164.651
Transient receptor potential cation channel subfamily V member 3 structureClick to view 3D structureTransient receptor potential cation channel subfamily V member 3Q8K424Mus musculusPredicted (SEA)38.1461
Collagenase 3 structureClick to view 3D structureCollagenase 3P45452HumansPredicted (SEA)259.471
5-hydroxytryptamine receptor 2A structureClick to view 3D structure5-hydroxytryptamine receptor 2AP28223HumansPredicted (SEA)760.743
Prostaglandin E synthase structureClick to view 3D structureProstaglandin E synthaseO14684HumansPredicted (SEA)27.6365
Polyunsaturated fatty acid 5-lipoxygenase structureClick to view 3D structurePolyunsaturated fatty acid 5-lipoxygenaseP09917HumansPredicted (SEA)122.924
Click to view 3D structureAcidic phospholipase A2 CM-IP00602Naja mossambicaPredicted (SEA)17.1268
E3 ubiquitin-protein ligase RNF4 structureClick to view 3D structureE3 ubiquitin-protein ligase RNF4P78317HumansPredicted (SEA)17.9053
Fatty acid-binding protein, liver structureClick to view 3D structureFatty acid-binding protein, liverP02692Rattus norvegicusPredicted (SEA)1.94623
Click to view 3D structureCytosolic phospholipase A2 betaP0C869HumansPredicted (SEA)5.52729
Cytochrome P450 2D6 structureClick to view 3D structureCytochrome P450 2D6P10635HumansPredicted (SEA)1151.16
Matrix metalloproteinase-9 structureClick to view 3D structureMatrix metalloproteinase-9P14780HumansPredicted (SEA)414.236
Protein RecA structureClick to view 3D structureProtein RecAP9WHJ3Mycobacterium tuberculosisPredicted (SEA)160.759
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available