[3-(1,1-Dimethylethyl)phenoxy]acetic acid (CED0145257)

Record Information
Version1.0
Creation Date2026-04-04 20:43:57 UTC
Update Date2026-04-04 20:43:57 UTC
Accession NumberCHEM081553
Identification
Common Name[3-(1,1-Dimethylethyl)phenoxy]acetic acid
ClassSmall Molecule
Description
[3-(1,1-Dimethylethyl)phenoxy]acetic acid belongs to the phenoxyacetic acid derivatives, a subclass of benzene and substituted derivatives within the organic compounds. This benzenoid compound has the chemical formula C12H16O3 and an average molecular weight of 208.26 g/mol.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC12H16O3
Average Molecular Mass208.257 g/mol
Monoisotopic Mass208.110 g/mol
CAS Registry Number1878-55-3
IUPAC NameNot Available
Traditional NameNot Available
SMILESCC(C)(C)C1=CC(OCC(O)=O)=CC=C1
InChI IdentifierInChI=1/C12H16O3/c1-12(2,3)9-5-4-6-10(7-9)15-8-11(13)14/h4-7H,8H2,1-3H3,(H,13,14)
InChI KeyTZCJVGQCSABBGD-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
1630.0Log mg/kg[920:2900]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
600Herbicides And AlgicidesAgriculture & land managementNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Peroxisome proliferator-activated receptor alpha structureClick to view 3D structurePeroxisome proliferator-activated receptor alphaQ07869HumansPredicted (SEA)43.362
Peroxisome proliferator-activated receptor gamma structureClick to view 3D structurePeroxisome proliferator-activated receptor gammaP37231HumansPredicted (SEA)58.1534
Peroxisome proliferator-activated receptor delta structureClick to view 3D structurePeroxisome proliferator-activated receptor deltaQ03181HumansPredicted (SEA)41.2601
Prostaglandin D2 receptor 2 structureClick to view 3D structureProstaglandin D2 receptor 2Q9Y5Y4HumansPredicted (SEA)22.1092
Free fatty acid receptor 1 structureClick to view 3D structureFree fatty acid receptor 1O14842HumansPredicted (SEA)40.5594
Prostacyclin receptor structureClick to view 3D structureProstacyclin receptorP43119HumansPredicted (SEA)11.9888
D-beta-D-heptose 7-phosphate kinase structureClick to view 3D structureD-beta-D-heptose 7-phosphate kinaseB4EB35Burkholderia cepacia (strain J2315 / LMG 16656) (Burkholderiacenocepacia (strain J2315))Predicted (SEA)1.16774
Click to view 3D structureProstaglandin E2 receptor EP1 subtypeP34995HumansPredicted (SEA)29.0378
Prostaglandin E2 receptor EP2 subtype structureClick to view 3D structureProstaglandin E2 receptor EP2 subtypeP43116HumansPredicted (SEA)24.4447
Prostaglandin E2 receptor EP4 subtype structureClick to view 3D structureProstaglandin E2 receptor EP4 subtypeP35408HumansPredicted (SEA)29.6606
Prostaglandin E2 receptor EP3 subtype structureClick to view 3D structureProstaglandin E2 receptor EP3 subtypeP43115HumansPredicted (SEA)30.8283
Click to view 3D structureATP-dependent molecular chaperone HSP82C4YTQ8Candida albicans (strain WO-1) (Yeast)Predicted (SEA)59.2433
Mitogen-activated protein kinase 14 structureClick to view 3D structureMitogen-activated protein kinase 14Q16539HumansPredicted (SEA)625.674
Thromboxane A2 receptor structureClick to view 3D structureThromboxane A2 receptorP21731HumansPredicted (SEA)30.9061
Mitogen-activated protein kinase 9 structureClick to view 3D structureMitogen-activated protein kinase 9P45984HumansPredicted (SEA)709.129
Amine oxidase [flavin-containing] B structureClick to view 3D structureAmine oxidase [flavin-containing] BP27338HumansPredicted (SEA)261.184
Click to view 3D structureCholinesteraseP81908Equus caballusPredicted (SEA)201.085
Thyroid hormone receptor beta structureClick to view 3D structureThyroid hormone receptor betaP10828HumansPredicted (SEA)12.3002
Bile acid receptor structureClick to view 3D structureBile acid receptorQ96RI1HumansPredicted (SEA)61.8901
Click to view 3D structure15-cis-phytoene desaturaseP26294Synechococcus elongatus (strain PCC 7942) (Anacystis nidulans R2)Predicted (SEA)16.6597
Tyrosine-protein kinase Fyn structureClick to view 3D structureTyrosine-protein kinase FynP06241HumansPredicted (SEA)740.735
Tyrosine-protein kinase Lck structureClick to view 3D structureTyrosine-protein kinase LckP06239HumansPredicted (SEA)1057.43
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)392.749
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)266.167
Acetylcholinesterase structureClick to view 3D structureAcetylcholinesteraseP22303HumansPredicted (SEA)363.4
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available