((9-Oxo-9H-thioxanthen-2-yl)oxy)acetic acid (CED0060853)

Record Information
Version1.0
Creation Date2026-04-04 14:40:25 UTC
Update Date2026-08-19 08:47:52 UTC
Accession NumberCHEM075585
Identification
Common Name((9-Oxo-9H-thioxanthen-2-yl)oxy)acetic acid
ClassSmall Molecule
Description
((9-Oxo-9H-thioxanthen-2-yl)oxy)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 C15H10O4S1 and an average molecular weight of 286.30 g/mol. It is found in or released from one recorded source, which consists of household cleaning and consumer products, specifically non electric simulated smoking devices.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC15H10O4S1
Average Molecular Mass286.300 g/mol
Monoisotopic Mass286.030 g/mol
CAS Registry Number84434-05-9
IUPAC NameNot Available
Traditional NameNot Available
SMILESOC(=O)COC1=CC2=C(SC3=CC=CC=C3C2=O)C=C1
InChI IdentifierInChI=1S/C15H10O4S/c16-14(17)8-19-9-5-6-13-11(7-9)15(18)10-3-1-2-4-12(10)20-13/h1-7H,8H2,(H,16,17)
InChI KeyLJUKODJASZSKFL-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
777.0Log mg/kg[440:1400]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
559Non Electric Simulated Smoking DevicesHousehold cleaning & consumer productsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureLong-chain-fatty-acid--CoA ligase 6Q9UKU0HumansPredicted (SEA)0.544945
Click to view 3D structureD-beta-D-heptose 7-phosphate kinaseB4EB35Burkholderia cepacia (strain J2315 / LMG 16656) (Burkholderiacenocepacia (strain J2315))Predicted (SEA)0.0778492
Free fatty acid receptor 1 structureClick to view 3D structureFree fatty acid receptor 1O14842HumansPredicted (SEA)43.907
Peroxisome proliferator-activated receptor delta structureClick to view 3D structurePeroxisome proliferator-activated receptor deltaQ03181HumansPredicted (SEA)55.8179
Peroxisome proliferator-activated receptor alpha structureClick to view 3D structurePeroxisome proliferator-activated receptor alphaQ07869HumansPredicted (SEA)82.598
Dual specificity protein phosphatase 3 structureClick to view 3D structureDual specificity protein phosphatase 3P51452HumansPredicted (SEA)30.2833
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)342.77
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)272.706
Peroxisome proliferator-activated receptor gamma structureClick to view 3D structurePeroxisome proliferator-activated receptor gammaP37231HumansPredicted (SEA)167.298
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)115.528
Click to view 3D structureCarbonic anhydrase 5A, mitochondrialP35218HumansPredicted (SEA)171.268
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)219.457
Tyrosine-protein phosphatase non-receptor type 12 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 12Q05209HumansPredicted (SEA)10.9767
Aldo-keto reductase family 1 member B1 structureClick to view 3D structureAldo-keto reductase family 1 member B1P15121HumansPredicted (SEA)73.1783
Receptor-type tyrosine-protein phosphatase C structureClick to view 3D structureReceptor-type tyrosine-protein phosphatase CP08575HumansPredicted (SEA)10.4318
Click to view 3D structureAmine oxidase [flavin-containing] BP19643Rattus norvegicusPredicted (SEA)96.6887
Thyroid hormone receptor beta structureClick to view 3D structureThyroid hormone receptor betaP10828HumansPredicted (SEA)24.0554
Tyrosine-protein phosphatase non-receptor type 11 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 11Q06124HumansPredicted (SEA)83.5322
Click to view 3D structureAmine oxidase [flavin-containing] AP21396Rattus norvegicusPredicted (SEA)82.2088
Amine oxidase [flavin-containing] B structureClick to view 3D structureAmine oxidase [flavin-containing] BP27338HumansPredicted (SEA)478.851
Acetylcholinesterase structureClick to view 3D structureAcetylcholinesteraseP22303HumansPredicted (SEA)589.319
Click to view 3D structureHexokinaseQ38C41Trypanosoma bruceiPredicted (SEA)5.60514
Click to view 3D structureSentrin-specific protease 5Q96HI0HumansPredicted (SEA)14.1686
Thromboxane A2 receptor structureClick to view 3D structureThromboxane A2 receptorP21731HumansPredicted (SEA)73.4118
Click to view 3D structureMannose-6-phosphate isomeraseP34949HumansPredicted (SEA)8.17417
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available