2-(2-methoxyethoxycarbonyl)benzoic acid (CED0191169)

Record Information

Version

1.0

Creation Date

2026-08-18 09:14:02 UTC

Update Date

2026-08-18 09:14:02 UTC

SynCED ID

CED0191169

Secondary Accession Numbers

CHEM155634

Identification

Common Name

2-(2-methoxyethoxycarbonyl)benzoic acid

Class

Small Molecule

Description

2-(2-methoxyethoxycarbonyl)benzoic acid belongs to the benzoic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. This benzenoid compound has the formula C11H12O5 and an average molecular weight of 224.21 g/mol.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₁H₁₂O₅

Average Molecular Mass

224.210 g/mol

Monoisotopic Mass

224.068 g/mol

CAS Registry Number

16501-01-2

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C11H12O5/c1-15-6-7-16-11(14)9-5-3-2-4-8(9)10(12)13/h2-5H,6-7H2,1H3,(H,12,13)

InChI Key

NGFWAKGWMSOVMP-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
2865.0 Log mg/kg [1600:5100]	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
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
CEDs000569	Tobacco Smoke Filters?Tobacco smoke filters are designed to reduce the inhalation of harmful substances in cigarette smoke, including tar and other particulate matter.	Household cleaning & consumer products	PubChem
CEDs000620	Card Games?Card games often utilize synthetic materials for playing cards and associated gaming equipment, which may contain various chemicals such as polyvinyl chloride (PVC), plastics, and dyes.	Recreation & sports surfaces	PubChem
CEDs000632	Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.	Textiles, leather & furnishings	PubChem
CEDs000642	Footwear?Footwear production often involves the use of various synthetic chemicals, such as adhesives, dyes, and treatments, which can contribute to environmental contamination.	Textiles, leather & furnishings	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
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
CEDs000740	Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.	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	Nicotinate phosphoribosyltransferase	Q6XQN6	Humans	Predicted (SEA)	Prediction Confidence Score 0.349 Applicability Domain 0.405 Statistical Significance 1.40e-04 Supporting Reference Compounds 12 E-value 1.08989
Click to view 3D structure	Aldo-keto reductase family 1 member C3	P42330	Humans	Predicted (SEA)	Prediction Confidence Score 0.329 Applicability Domain 0.372 Statistical Significance 0.0028 Supporting Reference Compounds 57 E-value 21.8756
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	Prediction Confidence Score 0.325 Applicability Domain 0.394 Statistical Significance 0.0185 Supporting Reference Compounds 332 E-value 144.332
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.325 Applicability Domain 0.394 Statistical Significance 0.0227 Supporting Reference Compounds 407 E-value 176.64
Click to view 3D structure	Aldo-keto reductase family 1 member C2	P52895	Humans	Predicted (SEA)	Prediction Confidence Score 0.323 Applicability Domain 0.372 Statistical Significance 0.0026 Supporting Reference Compounds 40 E-value 20.4743
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.322 Applicability Domain 0.394 Statistical Significance 0.0286 Supporting Reference Compounds 472 E-value 222.337
Click to view 3D structure	Prostaglandin G/H synthase 2	P35354	Humans	Predicted (SEA)	Prediction Confidence Score 0.32 Applicability Domain 0.405 Statistical Significance 0.0101 Supporting Reference Compounds 201 E-value 78.7056
Click to view 3D structure	p-hydroxybenzoate hydroxylase	P00438	Pseudomonas fluorescens	Predicted (SEA)	Prediction Confidence Score 0.318 Applicability Domain 0.318 Statistical Significance 0.0021 Supporting Reference Compounds 1 E-value 16.7376
Click to view 3D structure	Advanced glycosylation end product-specific receptor	Q63495	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.316 Applicability Domain 0.316 Statistical Significance 2.00e-04 Supporting Reference Compounds 1 E-value 1.55698
Click to view 3D structure	Carbonic anhydrase 15	Q99N23	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.313 Applicability Domain 0.394 Statistical Significance 0.0062 Supporting Reference Compounds 78 E-value 48.2665
Click to view 3D structure	Prostaglandin G/H synthase 1	P23219	Humans	Predicted (SEA)	Prediction Confidence Score 0.312 Applicability Domain 0.405 Statistical Significance 0.0075 Supporting Reference Compounds 136 E-value 58.2312
Click to view 3D structure	Metallo beta-lactamase	Q6TUJ4	Pseudomonas aeruginosa	Predicted (SEA)	Prediction Confidence Score 0.302 Applicability Domain 0.302 Statistical Significance 2.50e-04 Supporting Reference Compounds 1 E-value 1.94623
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	Prediction Confidence Score 0.302 Applicability Domain 0.342 Statistical Significance 0.0333 Supporting Reference Compounds 372 E-value 259.394
Click to view 3D structure	Eukaryotic peptide chain release factor GTP-binding subunit	P05453	Saccharomyces cerevisiae	Predicted (SEA)	Prediction Confidence Score 0.292 Applicability Domain 0.292 Low confidence Statistical Significance 6.00e-05 Supporting Reference Compounds 1 E-value 0.467095
Click to view 3D structure	Induced myeloid leukemia cell differentiation protein Mcl-1	Q07820	Humans	Predicted (SEA)	Prediction Confidence Score 0.291 Applicability Domain 0.348 Statistical Significance 0.0256 Supporting Reference Compounds 343 E-value 199.528
Click to view 3D structure	Small ubiquitin-related modifier 1	P63165	Humans	Predicted (SEA)	Prediction Confidence Score 0.291 Applicability Domain 0.348 Statistical Significance 0.0057 Supporting Reference Compounds 95 E-value 44.2184
Click to view 3D structure	Cytochrome P450 2C19	P33261	Humans	Predicted (SEA)	Prediction Confidence Score 0.29 Applicability Domain 0.346 Statistical Significance 0.0933 Supporting Reference Compounds 825 E-value 726.567
Click to view 3D structure	Aldo-keto reductase family 1 member B10	O60218	Humans	Predicted (SEA)	Prediction Confidence Score 0.29 Applicability Domain 0.326 Statistical Significance 0.0057 Supporting Reference Compounds 49 E-value 44.4519
Click to view 3D structure	Heat shock factor protein 1	P38532	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.289 Applicability Domain 0.377 Statistical Significance 0.0127 Supporting Reference Compounds 166 E-value 98.5571
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	Prediction Confidence Score 0.289 Applicability Domain 0.319 Statistical Significance 0.0205 Supporting Reference Compounds 172 E-value 159.513
Click to view 3D structure	Serine/threonine-protein kinase pim-1	P11309	Humans	Predicted (SEA)	Prediction Confidence Score 0.288 Applicability Domain 0.362 Statistical Significance 0.1394 Supporting Reference Compounds 967 E-value 1085.53
Click to view 3D structure	Carbonic anhydrase 5A, mitochondrial	P35218	Humans	Predicted (SEA)	Prediction Confidence Score 0.288 Applicability Domain 0.319 Statistical Significance 0.022 Supporting Reference Compounds 165 E-value 171.268
Click to view 3D structure	Adenosine receptor A3	P0DMS8	Humans	Predicted (SEA)	Prediction Confidence Score 0.287 Applicability Domain 0.322 Statistical Significance 0.0373 Supporting Reference Compounds 391 E-value 290.144
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	Prediction Confidence Score 0.287 Applicability Domain 0.4 Statistical Significance 0.0206 Supporting Reference Compounds 127 E-value 160.603
Click to view 3D structure	Complement factor D	P32038	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.286 Applicability Domain 0.286 Low confidence Statistical Significance 6.90e-04 Supporting Reference Compounds 1 E-value 5.3716