2-(4-methylphenoxy)acetyl chloride (CED0228311)

Record Information
Version1.0
Creation Date2026-08-25 22:57:24 UTC
Update Date2026-08-25 22:57:24 UTC
SynCED IDCED0228311
Secondary Accession Numbers
  • CHEM271691
Identification
Common Name2-(4-methylphenoxy)acetyl chloride
ClassSmall Molecule
Description
2-(4-methylphenoxy)acetyl chloride belongs to the phenol ethers, a class of benzenoids within the organic compounds. It has the formula C9H9ClO2 and an average molecular weight of 184.62 g/mol.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC9H9ClO2
Average Molecular Mass184.620 g/mol
Monoisotopic Mass184.029 g/mol
CAS Registry Number15516-47-9
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C9H9ClO2/c1-7-2-4-8(5-3-7)12-6-9(10)11/h2-5H,6H2,1H3
InChI KeyVUVSVAJNUZCUFV-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
1619.0 Log mg/kg [910:2900]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
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
CEDs000611Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.Personal care & cosmeticsPubChem
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 & cosmeticsPubChem
Pathways
0 pathwaysPathway Source: PathBank

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)
Prediction Confidence Score
0.333
Applicability Domain
0.333
Statistical Significance
0.0025
Supporting Reference Compounds
1
E-value
19.618
Amine oxidase [flavin-containing] B structureClick to view 3D structureAmine oxidase [flavin-containing] BP27338HumansPredicted (SEA)
Prediction Confidence Score
0.302
Applicability Domain
0.333
Statistical Significance
0.0331
Supporting Reference Compounds
315
E-value
257.914
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)
Prediction Confidence Score
0.3
Applicability Domain
0.344
Statistical Significance
0.0213
Supporting Reference Compounds
425
E-value
166.052
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)
Prediction Confidence Score
0.296
Applicability Domain
0.333
Statistical Significance
0.1882
Supporting Reference Compounds
1538
E-value
1464.89
Superoxide dismutase [Cu-Zn] structureClick to view 3D structureSuperoxide dismutase [Cu-Zn]P00441HumansPredicted (SEA)
Prediction Confidence Score
0.293
Applicability Domain
0.293 Low confidence
Statistical Significance
3.70e-04
Supporting Reference Compounds
1
E-value
2.88042
Collagenase 3 structureClick to view 3D structureCollagenase 3P45452HumansPredicted (SEA)
Prediction Confidence Score
0.288
Applicability Domain
0.333
Statistical Significance
0.0391
Supporting Reference Compounds
269
E-value
304.313
Voltage-gated inwardly rectifying potassium channel KCNH2 structureClick to view 3D structureVoltage-gated inwardly rectifying potassium channel KCNH2Q12809HumansPredicted (SEA)
Prediction Confidence Score
0.285
Applicability Domain
0.295 Low confidence
Statistical Significance
0.2382
Supporting Reference Compounds
1498
E-value
1854.29
Click to view 3D structureAcetylcholinesteraseQ6A2E2Aedes aegyptiPredicted (SEA)
Prediction Confidence Score
0.283
Applicability Domain
0.288 Low confidence
Statistical Significance
0.0036
Supporting Reference Compounds
2
E-value
28.1036
Peroxisome proliferator-activated receptor gamma structureClick to view 3D structurePeroxisome proliferator-activated receptor gammaP37231HumansPredicted (SEA)
Prediction Confidence Score
0.282
Applicability Domain
0.316
Statistical Significance
0.0305
Supporting Reference Compounds
192
E-value
237.44
Click to view 3D structureDNA damage-inducible transcript 3 proteinP35639Mus musculusPredicted (SEA)
Prediction Confidence Score
0.281
Applicability Domain
0.295 Low confidence
Statistical Significance
0.0191
Supporting Reference Compounds
226
E-value
149.003
X-box-binding protein 1 structureClick to view 3D structureX-box-binding protein 1P17861HumansPredicted (SEA)
Prediction Confidence Score
0.281
Applicability Domain
0.295 Low confidence
Statistical Significance
0.0191
Supporting Reference Compounds
227
E-value
149.003
Nuclear receptor subfamily 4immunitygroup A member 1 structureClick to view 3D structureNuclear receptor subfamily 4immunitygroup A member 1P22736HumansPredicted (SEA)
Prediction Confidence Score
0.28
Applicability Domain
0.432
Statistical Significance
0.0014
Supporting Reference Compounds
39
E-value
11.1324
Click to view 3D structureATP-dependent molecular chaperone HSP82C4YTQ8Candida albicans (strain WO-1) (Yeast)Predicted (SEA)
Prediction Confidence Score
0.279
Applicability Domain
0.311
Statistical Significance
0.0185
Supporting Reference Compounds
205
E-value
143.71
Click to view 3D structurePolyunsaturated fatty acid 5-lipoxygenaseP12527Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.279
Applicability Domain
0.35
Statistical Significance
0.01
Supporting Reference Compounds
78
E-value
78.2385
Protein mono-ADP-ribosyltransferase PARP10 structureClick to view 3D structureProtein mono-ADP-ribosyltransferase PARP10Q53GL7HumansPredicted (SEA)
Prediction Confidence Score
0.279
Applicability Domain
0.286 Low confidence
Statistical Significance
0.0065
Supporting Reference Compounds
52
E-value
50.2906
Protein RecA structureClick to view 3D structureProtein RecAP9WHJ3Mycobacterium tuberculosisPredicted (SEA)
Prediction Confidence Score
0.279
Applicability Domain
0.291 Low confidence
Statistical Significance
0.0289
Supporting Reference Compounds
296
E-value
225.218
Click to view 3D structureAmine oxidase [copper-containing] 2O75106HumansPredicted (SEA)
Prediction Confidence Score
0.278
Applicability Domain
0.313
Statistical Significance
4.10e-04
Supporting Reference Compounds
11
E-value
3.19182
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)
Prediction Confidence Score
0.278
Applicability Domain
0.297 Low confidence
Statistical Significance
0.0792
Supporting Reference Compounds
472
E-value
616.488
Click to view 3D structureCytosolic phospholipase A2 betaP0C869HumansPredicted (SEA)
Prediction Confidence Score
0.278
Applicability Domain
0.357
Statistical Significance
9.80e-04
Supporting Reference Compounds
4
E-value
7.62922
Adiponectin receptor protein 2 structureClick to view 3D structureAdiponectin receptor protein 2Q86V24HumansPredicted (SEA)
Prediction Confidence Score
0.278
Applicability Domain
0.278 Low confidence
Statistical Significance
0.011
Supporting Reference Compounds
1
E-value
85.6341
Adiponectin receptor protein 1 structureClick to view 3D structureAdiponectin receptor protein 1Q96A54HumansPredicted (SEA)
Prediction Confidence Score
0.278
Applicability Domain
0.278 Low confidence
Statistical Significance
0.011
Supporting Reference Compounds
1
E-value
85.6341
Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 structureClick to view 3D structureCarboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1Q9GZU7HumansPredicted (SEA)
Prediction Confidence Score
0.277
Applicability Domain
0.352
Statistical Significance
0.0166
Supporting Reference Compounds
128
E-value
129.074
Luciferin 4-monooxygenase structureClick to view 3D structureLuciferin 4-monooxygenaseP08659Photinus pyralisPredicted (SEA)
Prediction Confidence Score
0.276
Applicability Domain
0.291 Low confidence
Statistical Significance
0.0239
Supporting Reference Compounds
114
E-value
186.293
Amine oxidase [copper-containing] 3 structureClick to view 3D structureAmine oxidase [copper-containing] 3Q16853HumansPredicted (SEA)
Prediction Confidence Score
0.276
Applicability Domain
0.313
Statistical Significance
0.0011
Supporting Reference Compounds
22
E-value
8.40772
Click to view 3D structureBeta-1 adrenergic receptorB0FL73Cavia porcellusPredicted (SEA)
Prediction Confidence Score
0.275
Applicability Domain
0.298 Low confidence
Statistical Significance
0.0034
Supporting Reference Compounds
37
E-value
26.7023
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available