2-phenylethanesulfonic acid (CED0209914)

Record Information
Version1.0
Creation Date2026-08-24 11:41:54 UTC
Update Date2026-08-24 11:41:54 UTC
SynCED IDCED0209914
Secondary Accession Numbers
  • CHEM248838
Identification
Common Name2-phenylethanesulfonic acid
ClassSmall Molecule
Description
2-phenylethanesulfonic acid belongs to the benzene and substituted derivatives, a class of benzenoids within the organic compounds. It has the chemical formula C8H10O3S and an average molecular weight of 186.23 g/mol.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC8H10O3S
Average Molecular Mass186.230 g/mol
Monoisotopic Mass186.035 g/mol
CAS Registry Number34292-93-8
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C8H10O3S/c9-12(10,11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,9,10,11)
InChI KeyZTJLYUVAFAMUKO-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
2266.0 Log mg/kg [1300:4000]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 EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
CEDs000511Conductors Or Conductive Bodies Characterised By The Conductive Materials?Conductors, or conductive bodies, are materials that allow the flow of electrical current, typically made from metals such as copper, aluminum, or silver.Electrical & Electronic EquipmentNot Available
CEDs000519Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.Electrical & Electronic EquipmentNot Available
CEDs000524Hybrid Capacitors?Hybrid capacitors are energy storage devices that combine the properties of electrolytic and supercapacitors, utilizing a combination of electrochemical principles to achieve higher energy density and power density.Electrical & Electronic EquipmentNot Available
CEDs000610Aftersun Products?Aftersun products are designed to soothe and hydrate the skin after sun exposure, often containing various synthetic chemicals such as emollients, preservatives, and fragrances.Personal care & cosmeticsNot Available
CEDs000633Azo Dyes?Azo dyes are synthetic organic compounds characterized by the presence of one or more azo groups (-N=N-), which are widely used for coloring textiles, leather, and furnishings.Textiles, leather & furnishingsNot Available
CEDs000648Nitro Dyes?Nitro dyes are synthetic colorants that contain nitro groups (-NO2) in their chemical structure.Textiles, leather & furnishingsNot Available
CEDs000657Surface Finishing Of Leather?Surface finishing of leather often involves the use of various synthetic chemicals, including dyes, resins, and finishing agents.Textiles, leather & furnishingsNot Available
CEDs000696Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.Industrial manufacturing & chemical processingNot Available
CEDs000739Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.Paper, pulp & fiber productsNot Available
CEDs000740Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.Paper, pulp & fiber productsNot Available
CEDs000744Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.Wastewater, sanitation & biosolidsNot Available
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Neutrophil collagenase structureClick to view 3D structureNeutrophil collagenaseP22894HumansPredicted (SEA)
Prediction Confidence Score
0.357
Applicability Domain
0.486
Statistical Significance
0.0119
Supporting Reference Compounds
176
E-value
92.7963
Collagenase 3 structureClick to view 3D structureCollagenase 3P45452HumansPredicted (SEA)
Prediction Confidence Score
0.356
Applicability Domain
0.486
Statistical Significance
0.0094
Supporting Reference Compounds
269
E-value
73.4897
Trace amine-associated receptor 1 structureClick to view 3D structureTrace amine-associated receptor 1Q96RJ0HumansPredicted (SEA)
Prediction Confidence Score
0.351
Applicability Domain
0.423
Statistical Significance
0.0013
Supporting Reference Compounds
63
E-value
10.4318
Fatty-acid amide hydrolase 1 structureClick to view 3D structureFatty-acid amide hydrolase 1P97612Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.345
Applicability Domain
0.429
Statistical Significance
0.0035
Supporting Reference Compounds
102
E-value
27.1694
Macrophage metalloelastase structureClick to view 3D structureMacrophage metalloelastaseP39900HumansPredicted (SEA)
Prediction Confidence Score
0.34
Applicability Domain
0.486
Statistical Significance
0.0094
Supporting Reference Compounds
136
E-value
73.334
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)
Prediction Confidence Score
0.34
Applicability Domain
0.359
Statistical Significance
0.02
Supporting Reference Compounds
472
E-value
155.698
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)
Prediction Confidence Score
0.34
Applicability Domain
0.359
Statistical Significance
0.0173
Supporting Reference Compounds
407
E-value
134.601
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)
Prediction Confidence Score
0.33
Applicability Domain
0.359
Statistical Significance
0.0116
Supporting Reference Compounds
242
E-value
90.3829
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)
Prediction Confidence Score
0.329
Applicability Domain
0.359
Statistical Significance
0.0174
Supporting Reference Compounds
332
E-value
135.458
GIM-1 protein structureClick to view 3D structureGIM-1 proteinQ704V1Pseudomonas aeruginosaPredicted (SEA)
Prediction Confidence Score
0.327
Applicability Domain
0.351
Statistical Significance
3.00e-04
Supporting Reference Compounds
2
E-value
2.33548
Interstitial collagenase structureClick to view 3D structureInterstitial collagenaseP03956HumansPredicted (SEA)
Prediction Confidence Score
0.326
Applicability Domain
0.486
Statistical Significance
0.0187
Supporting Reference Compounds
258
E-value
145.344
72 kDa type IV collagenase structureClick to view 3D structure72 kDa type IV collagenaseP08253HumansPredicted (SEA)
Prediction Confidence Score
0.324
Applicability Domain
0.349
Statistical Significance
0.0289
Supporting Reference Compounds
400
E-value
225.374
5-hydroxytryptamine receptor 2A structureClick to view 3D structure5-hydroxytryptamine receptor 2AP14842Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.323
Applicability Domain
0.423
Statistical Significance
0.0255
Supporting Reference Compounds
380
E-value
198.36
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2Q3I4V7Cryptococcus neoformansPredicted (SEA)
Prediction Confidence Score
0.319
Applicability Domain
0.343
Statistical Significance
0.0041
Supporting Reference Compounds
60
E-value
32.2296
Carbonic anhydrase structureClick to view 3D structureCarbonic anhydraseQ5AJ71Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)Predicted (SEA)
Prediction Confidence Score
0.319
Applicability Domain
0.343
Statistical Significance
0.0048
Supporting Reference Compounds
68
E-value
37.7569
Matrix metalloproteinase-9 structureClick to view 3D structureMatrix metalloproteinase-9P14780HumansPredicted (SEA)
Prediction Confidence Score
0.318
Applicability Domain
0.349
Statistical Significance
0.03
Supporting Reference Compounds
292
E-value
233.314
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)
Prediction Confidence Score
0.317
Applicability Domain
0.333
Statistical Significance
0.0242
Supporting Reference Compounds
372
E-value
188.239
Phospholipase A and acyltransferase 4 structureClick to view 3D structurePhospholipase A and acyltransferase 4Q9UL19HumansPredicted (SEA)
Prediction Confidence Score
0.317
Applicability Domain
0.317
Statistical Significance
0.0015
Supporting Reference Compounds
1
E-value
11.4438
Click to view 3D structurePhospholipase A and acyltransferase 5Q96KN8HumansPredicted (SEA)
Prediction Confidence Score
0.317
Applicability Domain
0.317
Statistical Significance
0.0015
Supporting Reference Compounds
1
E-value
11.4438
Phospholipase A and acyltransferase 3 structureClick to view 3D structurePhospholipase A and acyltransferase 3P53816HumansPredicted (SEA)
Prediction Confidence Score
0.317
Applicability Domain
0.317
Statistical Significance
0.0015
Supporting Reference Compounds
1
E-value
11.4438
Phospholipase A and acyltransferase 2 structureClick to view 3D structurePhospholipase A and acyltransferase 2Q9NWW9HumansPredicted (SEA)
Prediction Confidence Score
0.317
Applicability Domain
0.317
Statistical Significance
0.0015
Supporting Reference Compounds
1
E-value
11.4438
Click to view 3D structureGlutamyl aminopeptidaseP16406Mus musculusPredicted (SEA)
Prediction Confidence Score
0.317
Applicability Domain
0.317
Statistical Significance
6.20e-04
Supporting Reference Compounds
1
E-value
4.82665
Carbonic anhydrase 14 structureClick to view 3D structureCarbonic anhydrase 14Q9ULX7HumansPredicted (SEA)
Prediction Confidence Score
0.317
Applicability Domain
0.333
Statistical Significance
0.0112
Supporting Reference Compounds
172
E-value
87.5025
Matrix metalloproteinase-14 structureClick to view 3D structureMatrix metalloproteinase-14P50281HumansPredicted (SEA)
Prediction Confidence Score
0.316
Applicability Domain
0.349
Statistical Significance
0.0216
Supporting Reference Compounds
198
E-value
167.999
Click to view 3D structureMast cell carboxypeptidase AP15088HumansPredicted (SEA)
Prediction Confidence Score
0.315
Applicability Domain
0.324
Statistical Significance
0.0013
Supporting Reference Compounds
2
E-value
10.5096
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available