(2R)-2-[4-(3-methylthiophen-2-yl)phenyl]propanoic acid (CED0058094)

Record Information
Version1.0
Creation Date2026-04-06 09:05:24 UTC
Update Date2026-05-21 09:10:45 UTC
Accession NumberCHEM121104
Identification
Common Name(2R)-2-[4-(3-methylthiophen-2-yl)phenyl]propanoic acid
ClassSmall Molecule
Description
(2R)-2-[4-(3-methylthiophen-2-yl)phenyl]propanoic acid belongs to the phenylpropanoic acids, a class of phenylpropanoids and polyketides within the organic compounds. This compound is found in or released from 13 recorded sources across several diverse sectors. Within the electrical and electronic equipment sector, it is associated with cell phones, capacitors, wires and cables, batteries, and printed circuit boards, among one other source. In the textiles, leather and furnishings sector, it is found in carpets, rugs, and synthetic textiles. The compound is also present in food packaging within the food, food processing and cookware sector. In the healthcare, pharmaceuticals and veterinary products sector, it is linked to medical devices. Additionally, it is utilized as lubricants in both the energy, oil and gas sector and the industrial manufacturing and chemical processing sector. One further sector is also recorded as a source. Recorded exposure routes for this substance include inhalation, oral, and touch.
Contaminant Type
  • PFAS
Chemical Structure
SynonymsNot Available
Chemical FormulaNot Available
Average Molecular MassNot Available
Monoisotopic MassNot Available
CAS Registry Number76604-64-3
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C14H14O2S/c1-9-7-8-17-13(9)12-5-3-11(4-6-12)10(2)14(15)16/h3-8,10H,1-2H3,(H,15,16)/t10-/m1/s1
InChI KeyDTOPKPBTCXKNFF-SNVBAGLBSA-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
287.0Log mg/kg[160:510]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
7PesticidesAgriculture & land managementNot Available
120Wires and cablesElectrical & Electronic EquipmentNot Available
121Printed circuit boardsElectrical & Electronic EquipmentNot Available
125BatteriesElectrical & Electronic EquipmentNot Available
130SemiconductorsElectrical & Electronic EquipmentNot Available
138LubricantsEnergy, oil & gasNot Available
147Food packagingFood, food processing & cookwareNot Available
174LubricantsIndustrial manufacturing & chemical processingNot Available
234Medical devicesHealthcare, pharmaceuticals & veterinary productsNot Available
451Carpets and RugsTextiles, leather & furnishingsNot Available
454Synthetic textilesTextiles, leather & furnishingsNot Available
490Personal care & cosmeticsNot Available
492Cell phonesElectrical & Electronic EquipmentNot Available
493CapacitorsElectrical & Electronic EquipmentNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Prostaglandin G/H synthase 1 structureClick to view 3D structureProstaglandin G/H synthase 1P23219HumansPredicted (SEA)8.17417
Prostaglandin G/H synthase 2 structureClick to view 3D structureProstaglandin G/H synthase 2P35354HumansPredicted (SEA)15.492
Click to view 3D structureProstaglandin G/H synthase 1P05979Ovis ariesPredicted (SEA)9.34191
Aldo-keto reductase family 1 member C3 structureClick to view 3D structureAldo-keto reductase family 1 member C3P42330HumansPredicted (SEA)9.49761
Click to view 3D structureProstaglandin G/H synthase 2P79208Ovis ariesPredicted (SEA)4.04816
Aldo-keto reductase family 1 member C2 structureClick to view 3D structureAldo-keto reductase family 1 member C2P52895HumansPredicted (SEA)12.1445
Click to view 3D structureSolute carrier family 22 member 6Q4U2R8HumansPredicted (SEA)1.55698
Click to view 3D structureProstaglandin G/H synthase 1Q63921Rattus norvegicusPredicted (SEA)1.16774
Epidermal growth factor receptor structureClick to view 3D structureEpidermal growth factor receptorP00533HumansPredicted (SEA)1449.71
Click to view 3D structureSolute carrier family 22 member 6O35956Rattus norvegicusPredicted (SEA)2.56902
Click to view 3D structureProstaglandin G/H synthase 2Q05769Mus musculusPredicted (SEA)44.5298
Cytochrome P450 2B6 structureClick to view 3D structureCytochrome P450 2B6P20813HumansPredicted (SEA)98.8685
Aldo-keto reductase family 1 member B10 structureClick to view 3D structureAldo-keto reductase family 1 member B10O60218HumansPredicted (SEA)75.5137
Cytochrome P450 2C9 structureClick to view 3D structureCytochrome P450 2C9P11712HumansPredicted (SEA)2640.02
Aldo-keto reductase family 1 member B1 structureClick to view 3D structureAldo-keto reductase family 1 member B1P15121HumansPredicted (SEA)143.632
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)3709.28
Cytochrome P450 2A6 structureClick to view 3D structureCytochrome P450 2A6P11509HumansPredicted (SEA)44.2184
Aldo-keto reductase family 1 member C4 structureClick to view 3D structureAldo-keto reductase family 1 member C4P17516HumansPredicted (SEA)55.2729
72 kDa type IV collagenase structureClick to view 3D structure72 kDa type IV collagenaseP08253HumansPredicted (SEA)1058.52
Collagenase 3 structureClick to view 3D structureCollagenase 3P45452HumansPredicted (SEA)806.829
Click to view 3D structureFatty-acid amide hydrolase 1P97612Rattus norvegicusPredicted (SEA)353.435
Macrophage metalloelastase structureClick to view 3D structureMacrophage metalloelastaseP39900HumansPredicted (SEA)717.147
Neutrophil collagenase structureClick to view 3D structureNeutrophil collagenaseP22894HumansPredicted (SEA)761.443
Click to view 3D structureFatty acid-binding protein, liverP02692Rattus norvegicusPredicted (SEA)10.1204
Click to view 3D structureMatrix metalloproteinase-12A9X4R8Canis lupus familiarisPredicted (SEA)8.64126
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available