Benzoic acid, 4-ethoxy- (CED0128949)

Record Information

Version

1.0

Creation Date

2026-04-04 07:48:19 UTC

Update Date

2026-08-25 07:57:37 UTC

SynCED ID

CED0128949

Secondary Accession Numbers

CHEM072815

Identification

Common Name

Benzoic acid, 4-ethoxy-

Class

Small Molecule

Description

Benzoic acid, 4-ethoxy- is an organic compound with the formula C9H10O3 and an average molecular weight of 166.18 g/mol. Benzoic acid, 4-ethoxy- belongs to the benzoic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. This substance is found in or released from five recorded sources. These include food, food processing and cookware, specifically food preservation and food contact materials; household cleaning and consumer products, such as soap detergents and cigar cigarettes; and indoor air, dust and atmospheric transport. Recorded exposure routes for the compound include oral, inhalation, and touch.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₉H₁₀O₃

Average Molecular Mass

166.176 g/mol

Monoisotopic Mass

166.063 g/mol

CAS Registry Number

619-86-3

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CCOC1=CC=C(C=C1)C(O)=O

InChI Identifier

InChI=1S/C9H10O3/c1-2-12-8-5-3-7(4-6-8)9(10)11/h3-6H,2H2,1H3,(H,10,11)

InChI Key

SHSGDXCJYVZFTP-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

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-00dr-2900000000-e31c8ef485ab0fc8a977	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014j-0900000000-b2557dc51908c38ee328	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00dj-0900000000-feb53b26000dfac13d48	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0229-9500000000-0c758370d447a93184af	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-0900000000-7c2b716dabaf0a754ae3	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00xr-1900000000-5da8f7139832956cc641	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9300000000-3dfef549165b07533cd7	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
2093.0 Log mg/kg [1200:3700]	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
CEDs000019	Indoor air?Indoor air can be a significant reservoir for synthetic chemical contaminants, which often originate from various sources within enclosed environments.	Air, dust & atmospheric transport	Not Available
CEDs000494	Food contact materials?Food contact materials refer to substances and products that are intended to come into contact with food during processing, packaging, or preparation.	Food, food processing & cookware	Not Available
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
CEDs000556	Cigar Cigarettes?Cigar cigarettes are a source of synthetic chemical contamination due to the combustion of various tobacco blends and additives.	Household cleaning & consumer products	PubChem
CEDs000563	Soap Detergents?Soap detergents are synthetic surfactants designed to enhance the cleaning efficacy of water by reducing surface tension, allowing for better interaction with dirt and grease.	Household cleaning & consumer products	PubChem
CEDs000611	Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.	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
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
CEDs000734	Coating Compositions?Coating compositions, which include paints, sealants, and varnishes, are formulated with a variety of synthetic chemicals such as solvents, resins, pigments, and additives.	Building & Construction	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
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	UDP-3-O-acyl-N-acetylglucosamine deacetylase	O67648	Aquifex aeolicus (strain VF5)	Predicted (SEA)	Prediction Confidence Score 0.645 Applicability Domain 0.645 Statistical Significance 3.00e-05 Supporting Reference Compounds 1 E-value 0.233548
Click to view 3D structure	Cytosolic phospholipase A2 beta	P0C869	Humans	Predicted (SEA)	Prediction Confidence Score 0.412 Applicability Domain 0.556 Statistical Significance 9.00e-05 Supporting Reference Compounds 4 E-value 0.700643
Click to view 3D structure	Organic anion transporter 3	O88909	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.405 Applicability Domain 0.405 Statistical Significance 1.20e-04 Supporting Reference Compounds 1 E-value 0.934191
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.404 Applicability Domain 0.444 Statistical Significance 0.0071 Supporting Reference Compounds 472 E-value 55.2729
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.404 Applicability Domain 0.444 Statistical Significance 0.0065 Supporting Reference Compounds 407 E-value 50.2906
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	Prediction Confidence Score 0.403 Applicability Domain 0.444 Statistical Significance 0.0056 Supporting Reference Compounds 372 E-value 43.5956
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	Prediction Confidence Score 0.403 Applicability Domain 0.444 Statistical Significance 0.0054 Supporting Reference Compounds 332 E-value 42.2721
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	Prediction Confidence Score 0.395 Applicability Domain 0.444 Statistical Significance 0.0038 Supporting Reference Compounds 242 E-value 29.3492
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	Prediction Confidence Score 0.395 Applicability Domain 0.444 Statistical Significance 0.0028 Supporting Reference Compounds 172 E-value 21.8756
Click to view 3D structure	Mas-related G-protein coupled receptor member X4	Q96LA9	Humans	Predicted (SEA)	Prediction Confidence Score 0.385 Applicability Domain 0.6 Statistical Significance 3.60e-04 Supporting Reference Compounds 7 E-value 2.80257
Click to view 3D structure	Retinoic acid receptor RXR-alpha	P19793	Humans	Predicted (SEA)	Prediction Confidence Score 0.378 Applicability Domain 0.488 Statistical Significance 0.0015 Supporting Reference Compounds 82 E-value 11.5995
Click to view 3D structure	Nuclear receptor subfamily 4immunitygroup A member 1	P22736	Humans	Predicted (SEA)	Prediction Confidence Score 0.377 Applicability Domain 0.581 Statistical Significance 9.00e-05 Supporting Reference Compounds 39 E-value 0.700643
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	Prediction Confidence Score 0.374 Applicability Domain 0.463 Statistical Significance 0.0344 Supporting Reference Compounds 1538 E-value 268.191
Click to view 3D structure	Cellular retinoic acid-binding protein 2	P29373	Humans	Predicted (SEA)	Prediction Confidence Score 0.366 Applicability Domain 0.366 Statistical Significance 2.80e-04 Supporting Reference Compounds 1 E-value 2.17978
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 3	Q8K424	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.364 Applicability Domain 0.364 Statistical Significance 0.0014 Supporting Reference Compounds 1 E-value 11.2881
Click to view 3D structure	Heat shock factor protein 1	P38532	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.363 Applicability Domain 0.6 Statistical Significance 7.40e-04 Supporting Reference Compounds 166 E-value 5.76084
Click to view 3D structure	Estrogen receptor	P03372	Humans	Predicted (SEA)	Prediction Confidence Score 0.362 Applicability Domain 0.378 Statistical Significance 0.0048 Supporting Reference Compounds 201 E-value 37.679
Click to view 3D structure	Carbonic anhydrase 6	P23280	Humans	Predicted (SEA)	Prediction Confidence Score 0.362 Applicability Domain 0.444 Statistical Significance 0.0034 Supporting Reference Compounds 151 E-value 26.4687
Click to view 3D structure	Protein mono-ADP-ribosyltransferase PARP10	Q53GL7	Humans	Predicted (SEA)	Prediction Confidence Score 0.36 Applicability Domain 0.375 Statistical Significance 0.001 Supporting Reference Compounds 52 E-value 7.86277
Click to view 3D structure	Hepatocyte nuclear factor 4-alpha	P22449	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.36 Applicability Domain 0.488 Statistical Significance 1.00e-04 Supporting Reference Compounds 2 E-value 0.778492
Click to view 3D structure	Carbonic anhydrase 4	P22748	Humans	Predicted (SEA)	Prediction Confidence Score 0.359 Applicability Domain 0.444 Statistical Significance 0.0052 Supporting Reference Compounds 193 E-value 40.5594
Click to view 3D structure	Carbonic anhydrase 5B, mitochondrial	Q9Y2D0	Humans	Predicted (SEA)	Prediction Confidence Score 0.358 Applicability Domain 0.444 Statistical Significance 0.0046 Supporting Reference Compounds 157 E-value 36.0442
Click to view 3D structure	Cytosolic phospholipase A2	P47712	Humans	Predicted (SEA)	Prediction Confidence Score 0.357 Applicability Domain 0.556 Statistical Significance 1.80e-04 Supporting Reference Compounds 10 E-value 1.40129
Click to view 3D structure	Retinoic acid receptor beta	P10826	Humans	Predicted (SEA)	Prediction Confidence Score 0.357 Applicability Domain 0.405 Statistical Significance 7.10e-04 Supporting Reference Compounds 47 E-value 5.52729
Click to view 3D structure	Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1	Q9GZU7	Humans	Predicted (SEA)	Prediction Confidence Score 0.355 Applicability Domain 0.422 Statistical Significance 0.0011 Supporting Reference Compounds 128 E-value 8.25202