Methyl cyclopentylphenylglycolate (CED0000291)

Record Information
Version1.0
Creation Date2026-04-04 22:29:13 UTC
Update Date2026-08-19 06:31:21 UTC
SynCED IDCED0000291
Secondary Accession Numbers
  • CHEM083861
Identification
Common NameMethyl cyclopentylphenylglycolate
ClassSmall Molecule
Description
Methyl cyclopentylphenylglycolate belongs to the benzene and substituted derivatives, a class of benzenoids within the organic compounds. It has the formula C14H18O3 and an average molecular weight of 234.29 g/mol.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC14H18O3
Average Molecular Mass234.290 g/mol
Monoisotopic Mass234.126 g/mol
CAS Registry Number19833-96-6
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1/C14H18O3/c1-17-13(15)14(16,12-9-5-6-10-12)11-7-3-2-4-8-11/h2-4,7-8,12,16H,5-6,9-10H2,1H3
InChI KeyFGMUSNHTKNGVQD-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
4770.0 Log mg/kg [2700:8500]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
CEDs000611Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, 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
Click to view 3D structureMuscarinic acetylcholine receptor M2P10980Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.463
Applicability Domain
0.614
Statistical Significance
7.40e-04
Supporting Reference Compounds
98
E-value
5.76084
Click to view 3D structureMuscarinic acetylcholine receptor M1P08482Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.439
Applicability Domain
0.614
Statistical Significance
5.60e-04
Supporting Reference Compounds
109
E-value
4.35956
Click to view 3D structureMuscarinic acetylcholine receptor M3Q8VH26Cavia porcellusPredicted (SEA)
Prediction Confidence Score
0.435
Applicability Domain
0.614
Statistical Significance
2.60e-04
Supporting Reference Compounds
52
E-value
2.02408
Muscarinic acetylcholine receptor M1 structureClick to view 3D structureMuscarinic acetylcholine receptor M1P11229HumansPredicted (SEA)
Prediction Confidence Score
0.415
Applicability Domain
0.563
Statistical Significance
0.0029
Supporting Reference Compounds
385
E-value
22.732
Muscarinic acetylcholine receptor M2 structureClick to view 3D structureMuscarinic acetylcholine receptor M2P08172HumansPredicted (SEA)
Prediction Confidence Score
0.415
Applicability Domain
0.563
Statistical Significance
0.0021
Supporting Reference Compounds
373
E-value
16.2705
Click to view 3D structureMuscarinic acetylcholine receptor M1Q8WMX0Bos taurusPredicted (SEA)
Prediction Confidence Score
0.413
Applicability Domain
0.614
Statistical Significance
1.90e-04
Supporting Reference Compounds
18
E-value
1.47914
Muscarinic acetylcholine receptor M3 structureClick to view 3D structureMuscarinic acetylcholine receptor M3P20309HumansPredicted (SEA)
Prediction Confidence Score
0.404
Applicability Domain
0.563
Statistical Significance
0.0024
Supporting Reference Compounds
310
E-value
18.3724
Muscarinic acetylcholine receptor M4 structureClick to view 3D structureMuscarinic acetylcholine receptor M4P08173HumansPredicted (SEA)
Prediction Confidence Score
0.384
Applicability Domain
0.563
Statistical Significance
0.0026
Supporting Reference Compounds
297
E-value
20.63
Click to view 3D structurePancreatic alpha-amylaseP00689Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.364
Applicability Domain
0.415
Statistical Significance
6.00e-05
Supporting Reference Compounds
2
E-value
0.467095
Muscarinic acetylcholine receptor M3 structureClick to view 3D structureMuscarinic acetylcholine receptor M3P08483Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.36
Applicability Domain
0.563
Statistical Significance
6.00e-04
Supporting Reference Compounds
55
E-value
4.67095
Sodium-dependent dopamine transporter structureClick to view 3D structureSodium-dependent dopamine transporterQ01959HumansPredicted (SEA)
Prediction Confidence Score
0.36
Applicability Domain
0.563
Statistical Significance
0.0113
Supporting Reference Compounds
506
E-value
88.281
Muscarinic acetylcholine receptor M5 structureClick to view 3D structureMuscarinic acetylcholine receptor M5P08912HumansPredicted (SEA)
Prediction Confidence Score
0.347
Applicability Domain
0.563
Statistical Significance
0.005
Supporting Reference Compounds
266
E-value
38.8468
Click to view 3D structureGlutathione S-transferase theta-1Q01579Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.346
Applicability Domain
0.346
Statistical Significance
1.00e-04
Supporting Reference Compounds
1
E-value
0.778492
Sodium-dependent noradrenaline transporter structureClick to view 3D structureSodium-dependent noradrenaline transporterP23975HumansPredicted (SEA)
Prediction Confidence Score
0.339
Applicability Domain
0.563
Statistical Significance
0.0153
Supporting Reference Compounds
451
E-value
119.109
Sigma non-opioid intracellular receptor 1 structureClick to view 3D structureSigma non-opioid intracellular receptor 1Q99720HumansPredicted (SEA)
Prediction Confidence Score
0.338
Applicability Domain
0.563
Statistical Significance
0.0319
Supporting Reference Compounds
562
E-value
248.573
D(3) dopamine receptor structureClick to view 3D structureD(3) dopamine receptorP35462HumansPredicted (SEA)
Prediction Confidence Score
0.331
Applicability Domain
0.563
Statistical Significance
0.0388
Supporting Reference Compounds
861
E-value
302.055
5-hydroxytryptamine receptor 2B structureClick to view 3D structure5-hydroxytryptamine receptor 2BP41595HumansPredicted (SEA)
Prediction Confidence Score
0.327
Applicability Domain
0.563
Statistical Significance
0.0292
Supporting Reference Compounds
686
E-value
227.32
Cytochrome P450 2C19 structureClick to view 3D structureCytochrome P450 2C19P33261HumansPredicted (SEA)
Prediction Confidence Score
0.319
Applicability Domain
0.563
Statistical Significance
0.0418
Supporting Reference Compounds
825
E-value
325.332
Click to view 3D structuresn-1-specific diacylglycerol lipase ABHD11Q8NFV4HumansPredicted (SEA)
Prediction Confidence Score
0.316
Applicability Domain
0.333
Statistical Significance
2.00e-05
Supporting Reference Compounds
3
E-value
0.155698
Click to view 3D structureSodium-dependent dopamine transporterP23977Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.312
Applicability Domain
0.375
Statistical Significance
0.0151
Supporting Reference Compounds
203
E-value
117.708
Click to view 3D structuresn-1-specific diacylglycerol lipase ABHD11Q8K4F5Mus musculusPredicted (SEA)
Prediction Confidence Score
0.297
Applicability Domain
0.362
Statistical Significance
2.00e-05
Supporting Reference Compounds
4
E-value
0.155698
Click to view 3D structureNorepinephrine transporterQ9WTR4Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.296
Applicability Domain
0.375
Statistical Significance
0.0117
Supporting Reference Compounds
112
E-value
90.7722
Click to view 3D structureEpoxide hydrolase 1P07099HumansPredicted (SEA)
Prediction Confidence Score
0.29
Applicability Domain
0.349
Statistical Significance
0.004
Supporting Reference Compounds
18
E-value
31.2954
Cytochrome P450 2D6 structureClick to view 3D structureCytochrome P450 2D6P10635HumansPredicted (SEA)
Prediction Confidence Score
0.281
Applicability Domain
0.346
Statistical Significance
0.191
Supporting Reference Compounds
1130
E-value
1486.84
72 kDa type IV collagenase structureClick to view 3D structure72 kDa type IV collagenaseP08253HumansPredicted (SEA)
Prediction Confidence Score
0.279
Applicability Domain
0.288 Low confidence
Statistical Significance
0.0715
Supporting Reference Compounds
400
E-value
556.311
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available