Acetylphthalic acid (CED0000138)

Record Information

Version

1.0

Creation Date

2026-04-04 16:24:50 UTC

Update Date

2026-04-04 16:24:50 UTC

SynCED ID

CED0000138

Secondary Accession Numbers

CHEM076620

Identification

Common Name

Acetylphthalic acid

Class

Small Molecule

Description

Acetylphthalic acid belongs to the carbonyl compounds, a subclass of organooxygen compounds within the organic compounds. It has the chemical formula C10H8O5 and an average molecular weight of 208.17 g/mol. It is further classified as an organic oxygen compound.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₀H₈O₅

Average Molecular Mass

208.169 g/mol

Monoisotopic Mass

208.037 g/mol

CAS Registry Number

93940-26-2

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

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

InChI Identifier

InChI=1S/C10H8O5/c1-5(11)6-3-2-4-7(9(12)13)8(6)10(14)15/h2-4H,1H3,(H,12,13)(H,14,15)

InChI Key

QFNYIIZQJHOGII-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
3406.0 Log mg/kg [1900:6100]	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
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
CEDs000615	Eye Makeup Products?Eye makeup products, including mascaras, eyeliners, and eyeshadows, often contain a variety of synthetic chemicals such as pigments, preservatives, and film-forming agents.	Personal care & cosmetics	PubChem
CEDs000618	Lip Makeup Products?Lip makeup products, such as lipsticks, lip glosses, and lip liners, often contain a variety of synthetic chemicals, including pigments, preservatives, and emollients.	Personal care & cosmetics	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
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	Metallo beta-lactamase	Q6TUJ4	Pseudomonas aeruginosa	Predicted (SEA)	Prediction Confidence Score 0.471 Applicability Domain 0.471 Statistical Significance 1.00e-05 Supporting Reference Compounds 1 E-value 0.0778492
Click to view 3D structure	Nicotinate phosphoribosyltransferase	Q6XQN6	Humans	Predicted (SEA)	Prediction Confidence Score 0.388 Applicability Domain 0.438 Statistical Significance 4.00e-05 Supporting Reference Compounds 12 E-value 0.311397
Click to view 3D structure	Advanced glycosylation end product-specific receptor	Q63495	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.375 Applicability Domain 0.375 Statistical Significance 6.00e-05 Supporting Reference Compounds 1 E-value 0.467095
Click to view 3D structure	Prostaglandin G/H synthase 2	P35354	Humans	Predicted (SEA)	Prediction Confidence Score 0.356 Applicability Domain 0.438 Statistical Significance 0.0047 Supporting Reference Compounds 201 E-value 36.4334
Click to view 3D structure	Aldo-keto reductase family 1 member C3	P42330	Humans	Predicted (SEA)	Prediction Confidence Score 0.35 Applicability Domain 0.378 Statistical Significance 0.0017 Supporting Reference Compounds 57 E-value 13.6236
Click to view 3D structure	Prostaglandin G/H synthase 1	P23219	Humans	Predicted (SEA)	Prediction Confidence Score 0.345 Applicability Domain 0.438 Statistical Significance 0.0035 Supporting Reference Compounds 136 E-value 26.9358
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	Prediction Confidence Score 0.345 Applicability Domain 0.429 Statistical Significance 0.0134 Supporting Reference Compounds 332 E-value 104.318
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.345 Applicability Domain 0.429 Statistical Significance 0.0161 Supporting Reference Compounds 407 E-value 125.182
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.342 Applicability Domain 0.429 Statistical Significance 0.0194 Supporting Reference Compounds 472 E-value 150.794
Click to view 3D structure	Aldo-keto reductase family 1 member C2	P52895	Humans	Predicted (SEA)	Prediction Confidence Score 0.339 Applicability Domain 0.378 Statistical Significance 0.0018 Supporting Reference Compounds 40 E-value 13.935
Click to view 3D structure	Complement factor D	P32038	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.333 Applicability Domain 0.333 Statistical Significance 1.50e-04 Supporting Reference Compounds 1 E-value 1.16774
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	Prediction Confidence Score 0.317 Applicability Domain 0.364 Statistical Significance 0.0245 Supporting Reference Compounds 372 E-value 190.731
Click to view 3D structure	Carbonic anhydrase 15	Q99N23	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.316 Applicability Domain 0.429 Statistical Significance 0.0059 Supporting Reference Compounds 78 E-value 45.8532
Click to view 3D structure	Trans-cinnamate 4-monooxygenase	Q04468	Helianthus tuberosus	Predicted (SEA)	Prediction Confidence Score 0.314 Applicability Domain 0.314 Statistical Significance 3.40e-04 Supporting Reference Compounds 1 E-value 2.64687
Click to view 3D structure	Prostaglandin G/H synthase 1	P05979	Ovis aries	Predicted (SEA)	Prediction Confidence Score 0.304 Applicability Domain 0.438 Statistical Significance 0.0058 Supporting Reference Compounds 106 E-value 44.919
Click to view 3D structure	Transthyretin	P02766	Humans	Predicted (SEA)	Prediction Confidence Score 0.3 Applicability Domain 0.359 Statistical Significance 0.0035 Supporting Reference Compounds 55 E-value 27.6365
Click to view 3D structure	Aldo-keto reductase family 1 member C1	Q04828	Humans	Predicted (SEA)	Prediction Confidence Score 0.299 Applicability Domain 0.378 Statistical Significance 0.0018 Supporting Reference Compounds 29 E-value 14.0907
Click to view 3D structure	Metallo-beta-lactamase IMP-1	P52699	Serratia marcescens	Predicted (SEA)	Prediction Confidence Score 0.297 Applicability Domain 0.345 Statistical Significance 3.40e-04 Supporting Reference Compounds 2 E-value 2.64687
Click to view 3D structure	3-hydroxyanthranilate 3,4-dioxygenase	P46952	Humans	Predicted (SEA)	Prediction Confidence Score 0.297 Applicability Domain 0.297 Low confidence Statistical Significance 4.00e-05 Supporting Reference Compounds 1 E-value 0.311397
Click to view 3D structure	3-hydroxyanthranilate 3,4-dioxygenase	P46953	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.297 Applicability Domain 0.297 Low confidence Statistical Significance 4.00e-05 Supporting Reference Compounds 1 E-value 0.311397
Click to view 3D structure	Induced myeloid leukemia cell differentiation protein Mcl-1	Q07820	Humans	Predicted (SEA)	Prediction Confidence Score 0.295 Applicability Domain 0.343 Statistical Significance 0.0231 Supporting Reference Compounds 343 E-value 179.754
Click to view 3D structure	HTH-type transcriptional regulator MgrA	P0C1S0	Staphylococcus aureus	Predicted (SEA)	Prediction Confidence Score 0.286 Applicability Domain 0.286 Low confidence Statistical Significance 8.00e-04 Supporting Reference Compounds 1 E-value 6.22794
Click to view 3D structure	Nuclear receptor subfamily 4immunitygroup A member 1	P22736	Humans	Predicted (SEA)	Prediction Confidence Score 0.284 Applicability Domain 0.302 Statistical Significance 0.0012 Supporting Reference Compounds 39 E-value 9.18621
Click to view 3D structure	Prostaglandin G/H synthase 2	P79208	Ovis aries	Predicted (SEA)	Prediction Confidence Score 0.283 Applicability Domain 0.438 Statistical Significance 0.0045 Supporting Reference Compounds 50 E-value 35.0322
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	Prediction Confidence Score 0.283 Applicability Domain 0.302 Statistical Significance 0.0238 Supporting Reference Compounds 172 E-value 185.67