3,3,3-trifluoropropanoic acid (CED0029208)

Record Information

Version

1.0

Creation Date

2026-08-22 12:41:02 UTC

Update Date

2026-08-22 12:41:02 UTC

SynCED ID

CED0029208

Secondary Accession Numbers

CHEM215161

Identification

Common Name

3,3,3-trifluoropropanoic acid

Class

Small Molecule

Description

3,3,3-trifluoropropanoic acid (C3H3F3O2) is an organic compound with an average molecular weight of 128.05 g/mol. 3,3,3-trifluoropropanoic acid belongs to the carboxylic acids, a subclass of carboxylic acids and derivatives within the organic compounds. This substance has been identified in or released from one recorded source: food, food processing & cookware, specifically during the preparation of wort.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₃H₃F₃O₂

Average Molecular Mass

128.050 g/mol

Monoisotopic Mass

128.009 g/mol

CAS Registry Number

2516-99-6

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C3H3F3O2/c4-3(5,6)1-2(7)8/h1H2,(H,7,8)

InChI Key

KSNKQSPJFRQSEI-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
519.0 Log mg/kg [290:920]	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
CEDs000484	Activated sludge?Activated sludge refers to a mixture of microorganisms and organic matter used in the biological treatment of wastewater.	Wastewater, sanitation & biosolids	PMC10601079
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
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
CEDs000524	Hybrid 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 Equipment	PubChem
CEDs000550	Preparation Of Wort?The preparation of wort involves the extraction of sugars from malted grains, a crucial step in the brewing process.	Food, food processing & cookware	PubChem
CEDs000561	Perfumes Within Detergents And Soaps?Perfumes within detergents and soaps are synthetic fragrance compounds added to enhance the sensory experience of cleaning products.	Household cleaning & consumer products	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
CEDs000600	Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.	Agriculture & land management	PubChem
CEDs000603	Nematocides?Nematocides are synthetic chemicals specifically designed to control nematodes, which are microscopic roundworms that can cause significant damage to crops and plants.	Agriculture & land management	PubChem
CEDs000605	Pest Repellants?Pest repellents, often formulated from synthetic chemicals, are widely used to protect crops from insect infestations and other pests.	Agriculture & land management	PubChem
CEDs000614	Essential Oils Or Perfumes?Essential oils and perfumes are complex mixtures of volatile compounds derived from natural or synthetic sources, commonly used for their aromatic properties.	Personal care & cosmetics	PubChem
CEDs000662	Yarns Or Threads?Yarns or threads used in textiles can be a source of synthetic chemical contamination due to the production processes and treatments they undergo.	Textiles, leather & furnishings	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
CEDs000688	Glass Coatings?Glass coatings are synthetic chemical formulations applied to glass surfaces to enhance properties such as durability, UV resistance, and aesthetic appeal.	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
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
CEDs000744	Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.	Wastewater, sanitation & biosolids	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	Beta-lactamase VIM-1	Q9XAY4	Pseudomonas aeruginosa	Predicted (SEA)	Prediction Confidence Score 0.273 Applicability Domain 0.273 Low confidence Statistical Significance 1.40e-04 Supporting Reference Compounds 1 E-value 1.08989
Click to view 3D structure	Sodium- and chloride-dependent GABA transporter 2	P31646	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.261 Applicability Domain 0.261 Low confidence Statistical Significance 3.40e-04 Supporting Reference Compounds 1 E-value 2.64687
Click to view 3D structure	Excitatory amino acid transporter 3	P51907	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.257 Applicability Domain 0.257 Low confidence Statistical Significance 8.00e-05 Supporting Reference Compounds 1 E-value 0.622794
Click to view 3D structure	Free fatty acid receptor 1	O14842	Humans	Predicted (SEA)	Prediction Confidence Score 0.252 Applicability Domain 0.375 Statistical Significance 0.0291 Supporting Reference Compounds 56 E-value 226.93
Click to view 3D structure	Egl nine homolog 1	Q9GZT9	Humans	Predicted (SEA)	Prediction Confidence Score 0.25 Applicability Domain 0.353 Statistical Significance 0.0094 Supporting Reference Compounds 41 E-value 73.334
Click to view 3D structure	Phosphoglycerate kinase	P00560	Saccharomyces cerevisiae S288c	Predicted (SEA)	Prediction Confidence Score 0.241 Applicability Domain 0.241 Low confidence Statistical Significance 1.10e-04 Supporting Reference Compounds 1 E-value 0.856341
Click to view 3D structure	Succinate receptor 1	Q99MT6	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.239 Applicability Domain 0.353 Statistical Significance 1.50e-04 Supporting Reference Compounds 2 E-value 1.16774
Click to view 3D structure	Lysine-specific demethylase 2A	Q9Y2K7	Humans	Predicted (SEA)	Prediction Confidence Score 0.236 Applicability Domain 0.28 Low confidence Statistical Significance 0.0135 Supporting Reference Compounds 35 E-value 105.33
Click to view 3D structure	Histone lysine demethylase PHF8	Q9UPP1	Humans	Predicted (SEA)	Prediction Confidence Score 0.236 Applicability Domain 0.28 Low confidence Statistical Significance 7.70e-04 Supporting Reference Compounds 14 E-value 5.99439
Click to view 3D structure	Olfactory receptor 51E2	Q9H255	Humans	Predicted (SEA)	Prediction Confidence Score 0.232 Applicability Domain 0.333 Statistical Significance 3.40e-04 Supporting Reference Compounds 9 E-value 2.64687
Click to view 3D structure	Juvenile hormone esterase	Q9GPG0	Manduca sexta	Predicted (SEA)	Prediction Confidence Score 0.231 Applicability Domain 0.25 Low confidence Statistical Significance 0.0017 Supporting Reference Compounds 2 E-value 13.3122
Click to view 3D structure	ATP-citrate synthase	P16638	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.23 Applicability Domain 0.375 Statistical Significance 1.00e-04 Supporting Reference Compounds 5 E-value 0.778492
Click to view 3D structure	Liver carboxylesterase 1	P23141	Humans	Predicted (SEA)	Prediction Confidence Score 0.23 Applicability Domain 0.25 Low confidence Statistical Significance 0.0273 Supporting Reference Compounds 55 E-value 212.528
Click to view 3D structure	Cocaine esterase	O00748	Humans	Predicted (SEA)	Prediction Confidence Score 0.229 Applicability Domain 0.25 Low confidence Statistical Significance 0.013 Supporting Reference Compounds 40 E-value 101.126
Click to view 3D structure	Fatty-acid amide hydrolase 1	O00519	Humans	Predicted (SEA)	Prediction Confidence Score 0.227 Applicability Domain 0.25 Low confidence Statistical Significance 0.1713 Supporting Reference Compounds 106 E-value 1333.4
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	Prediction Confidence Score 0.227 Applicability Domain 0.24 Low confidence Statistical Significance 0.1751 Supporting Reference Compounds 127 E-value 1363.37
Click to view 3D structure	Lysine-specific demethylase 5C	P41229	Humans	Predicted (SEA)	Prediction Confidence Score 0.226 Applicability Domain 0.28 Low confidence Statistical Significance 0.0337 Supporting Reference Compounds 45 E-value 262.663
Click to view 3D structure	Liver carboxylesterase	Q29550	Sus scrofa	Predicted (SEA)	Prediction Confidence Score 0.224 Applicability Domain 0.25 Low confidence Statistical Significance 0.0059 Supporting Reference Compounds 20 E-value 46.3203
Click to view 3D structure	CG8425-PA [Drosophila melanogaster]	A1ZA98	Drosophila melanogaster	Predicted (SEA)	Prediction Confidence Score 0.223 Applicability Domain 0.25 Low confidence Statistical Significance 0.0021 Supporting Reference Compounds 4 E-value 16.1148
Click to view 3D structure	Inward rectifier potassium channel 2	P35561	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.222 Applicability Domain 0.222 Low confidence Statistical Significance 0.0363 Supporting Reference Compounds 1 E-value 282.359
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	Prediction Confidence Score 0.221 Applicability Domain 0.24 Low confidence Statistical Significance 0.1535 Supporting Reference Compounds 197 E-value 1195.06
Click to view 3D structure	Peroxisome proliferator-activated receptor delta	Q03181	Humans	Predicted (SEA)	Prediction Confidence Score 0.217 Applicability Domain 0.24 Low confidence Statistical Significance 0.1792 Supporting Reference Compounds 89 E-value 1394.98
Click to view 3D structure	Sodium- and chloride-dependent betaine transporter	P48065	Humans	Predicted (SEA)	Prediction Confidence Score 0.216 Applicability Domain 0.261 Low confidence Statistical Significance 3.50e-04 Supporting Reference Compounds 8 E-value 2.72472
Click to view 3D structure	Acylcarnitine hydrolase	Q91WG0	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.215 Applicability Domain 0.219 Low confidence Statistical Significance 0.0023 Supporting Reference Compounds 2 E-value 18.061
Click to view 3D structure	Sodium- and chloride-dependent creatine transporter 1	P48029	Humans	Predicted (SEA)	Prediction Confidence Score 0.214 Applicability Domain 0.214 Low confidence Statistical Significance 3.50e-04 Supporting Reference Compounds 1 E-value 2.72472