2-methylsulfonylacetic acid (CED0174565)

Record Information

Version

1.0

Creation Date

2026-08-22 13:29:40 UTC

Update Date

2026-08-22 13:29:40 UTC

SynCED ID

CED0174565

Secondary Accession Numbers

CHEM215759

Identification

Common Name

2-methylsulfonylacetic acid

Class

Small Molecule

Description

2-methylsulfonylacetic acid is an organic compound with the chemical formula C3H6O4S and an average molecular weight of 138.14 g/mol. 2-methylsulfonylacetic acid belongs to the sulfones, a subclass of sulfonyls within the organic compounds. This organosulfur compound has been identified in or released from three recorded sources, specifically electrical and electronic equipment including thin magnetic films as well as coils, cores yokes or armatures.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₃H₆O₄S

Average Molecular Mass

138.140 g/mol

Monoisotopic Mass

137.999 g/mol

CAS Registry Number

2516-97-4

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C3H6O4S/c1-8(6,7)2-3(4)5/h2H2,1H3,(H,4,5)

InChI Key

NYEHUAQIJXERLP-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Not Available

Spectra

Not Available

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
2191.0 Log mg/kg [1200:3900]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000010	Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.	Agriculture & land management	PubChem
CEDs000508	Coils?Coils are components used in various electrical and electronic applications, such as transformers, inductors, and motors.	Electrical & Electronic Equipment	PubChem
CEDs000511	Conductors 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 Equipment	PubChem
CEDs000513	Cores Yokes Or Armatures?Cores, yokes, or armatures are components commonly found in electrical devices, used to facilitate the magnetic and electrical functions within motors, transformers, and generators.	Electrical & Electronic Equipment	PubChem
CEDs000519	Electrodes?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 Equipment	PubChem
CEDs000538	Thin Magnetic Films?Thin magnetic films are layers of magnetic material ranging from a few nanometers to several micrometers in thickness, commonly used in applications such as magnetic sensors, data storage devices, and electronic components.	Electrical & Electronic Equipment	PubChem
CEDs000545	Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.	Food, food processing & cookware	PubChem
CEDs000596	Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.	Agriculture & land management	PubChem
CEDs000685	Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.	Building & Construction	PubChem
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	PubChem
CEDs000735	Explosives?Explosives are chemical compounds or mixtures designed to undergo rapid decomposition, releasing energy in the form of gas and heat.	Defense & military infrastructure	PubChem
CEDs000739	Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.	Paper, pulp & fiber products	PubChem

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Replication protein E1	P04014	human papillomavirus 11	Predicted (SEA)	Prediction Confidence Score 0.273 Applicability Domain 0.333 Statistical Significance 0.0028 Supporting Reference Compounds 2 E-value 21.7978
Click to view 3D structure	Beta-lactamase VIM-1	Q9XAY4	Pseudomonas aeruginosa	Predicted (SEA)	Prediction Confidence Score 0.261 Applicability Domain 0.261 Low confidence Statistical Significance 1.60e-04 Supporting Reference Compounds 1 E-value 1.24559
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	Prediction Confidence Score 0.258 Applicability Domain 0.28 Low confidence Statistical Significance 0.0417 Supporting Reference Compounds 197 E-value 324.398
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	Prediction Confidence Score 0.258 Applicability Domain 0.28 Low confidence Statistical Significance 0.0557 Supporting Reference Compounds 127 E-value 433.62
Click to view 3D structure	Lysine-specific demethylase 2A	Q9Y2K7	Humans	Predicted (SEA)	Prediction Confidence Score 0.254 Applicability Domain 0.269 Low confidence Statistical Significance 0.0058 Supporting Reference Compounds 35 E-value 45.1525
Click to view 3D structure	Histone lysine demethylase PHF8	Q9UPP1	Humans	Predicted (SEA)	Prediction Confidence Score 0.254 Applicability Domain 0.269 Low confidence Statistical Significance 5.20e-04 Supporting Reference Compounds 14 E-value 4.04816
Click to view 3D structure	Egl nine homolog 1	Q9GZT9	Humans	Predicted (SEA)	Prediction Confidence Score 0.252 Applicability Domain 0.333 Statistical Significance 0.0079 Supporting Reference Compounds 41 E-value 61.5787
Click to view 3D structure	Sodium- and chloride-dependent creatine transporter 1	P48029	Humans	Predicted (SEA)	Prediction Confidence Score 0.25 Applicability Domain 0.25 Low confidence Statistical Significance 1.10e-04 Supporting Reference Compounds 1 E-value 0.856341
Click to view 3D structure	Sodium- and chloride-dependent GABA transporter 2	P31646	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.25 Applicability Domain 0.25 Low confidence Statistical Significance 5.20e-04 Supporting Reference Compounds 1 E-value 4.04816
Click to view 3D structure	Peroxisome proliferator-activated receptor delta	Q03181	Humans	Predicted (SEA)	Prediction Confidence Score 0.246 Applicability Domain 0.28 Low confidence Statistical Significance 0.057 Supporting Reference Compounds 89 E-value 443.507
Click to view 3D structure	Olfactory receptor 51E2	Q9H255	Humans	Predicted (SEA)	Prediction Confidence Score 0.237 Applicability Domain 0.316 Statistical Significance 2.30e-04 Supporting Reference Compounds 9 E-value 1.79053
Click to view 3D structure	Aspartate-semialdehyde dehydrogenase	O25801	Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)	Predicted (SEA)	Prediction Confidence Score 0.233 Applicability Domain 0.233 Low confidence Statistical Significance 7.10e-04 Supporting Reference Compounds 1 E-value 5.52729
Click to view 3D structure	Peroxisome proliferator-activated receptor gamma	P37231	Humans	Predicted (SEA)	Prediction Confidence Score 0.232 Applicability Domain 0.28 Low confidence Statistical Significance 0.1883 Supporting Reference Compounds 192 E-value 1465.59
Click to view 3D structure	Matrix metalloproteinase-14	P50281	Humans	Predicted (SEA)	Prediction Confidence Score 0.232 Applicability Domain 0.333 Statistical Significance 0.1586 Supporting Reference Compounds 198 E-value 1234.61
Click to view 3D structure	Histone deacetylase 11	Q96DB2	Humans	Predicted (SEA)	Prediction Confidence Score 0.23 Applicability Domain 0.28 Low confidence Statistical Significance 0.172 Supporting Reference Compounds 149 E-value 1338.85
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 2	Q9WUD2	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.23 Applicability Domain 0.28 Low confidence Statistical Significance 0.0077 Supporting Reference Compounds 21 E-value 60.0996
Click to view 3D structure	Lysine-specific demethylase 5C	P41229	Humans	Predicted (SEA)	Prediction Confidence Score 0.228 Applicability Domain 0.269 Low confidence Statistical Significance 0.0307 Supporting Reference Compounds 45 E-value 238.841
Click to view 3D structure	Free fatty acid receptor 1	O14842	Humans	Predicted (SEA)	Prediction Confidence Score 0.227 Applicability Domain 0.28 Low confidence Statistical Significance 0.073 Supporting Reference Compounds 56 E-value 568.299
Click to view 3D structure	Organic anion transporter 3	O88909	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.222 Applicability Domain 0.222 Low confidence Statistical Significance 0.0098 Supporting Reference Compounds 1 E-value 76.3701
Click to view 3D structure	Protein-S-isoprenylcysteine O-methyltransferase	P32584	Saccharomyces cerevisiae S288c	Predicted (SEA)	Prediction Confidence Score 0.222 Applicability Domain 0.222 Low confidence Statistical Significance 4.40e-04 Supporting Reference Compounds 1 E-value 3.42537
Click to view 3D structure	Succinate receptor 1	Q99MT6	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.22 Applicability Domain 0.333 Statistical Significance 5.50e-04 Supporting Reference Compounds 2 E-value 4.28171
Click to view 3D structure	G-protein coupled receptor 84	Q9NQS5	Humans	Predicted (SEA)	Prediction Confidence Score 0.219 Applicability Domain 0.28 Low confidence Statistical Significance 0.0073 Supporting Reference Compounds 15 E-value 56.6742
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.216 Applicability Domain 0.242 Low confidence Statistical Significance 0.4121 Supporting Reference Compounds 472 E-value 3208.56
Click to view 3D structure	Fatty acid-binding protein, adipocyte	P15090	Humans	Predicted (SEA)	Prediction Confidence Score 0.216 Applicability Domain 0.28 Low confidence Statistical Significance 0.0196 Supporting Reference Compounds 19 E-value 152.896
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	Prediction Confidence Score 0.215 Applicability Domain 0.25 Low confidence Statistical Significance 0.3593 Supporting Reference Compounds 372 E-value 2796.89