1,2,3,6-Tetrahydromethylphthalic anhydride (CED0088896)

Record Information

Version

1.0

Creation Date

2026-04-05 00:25:10 UTC

Update Date

2026-08-25 08:01:03 UTC

SynCED ID

CED0088896

Secondary Accession Numbers

CHEM086554

Identification

Common Name

1,2,3,6-Tetrahydromethylphthalic anhydride

Class

Small Molecule

Description

1,2,3,6-Tetrahydromethylphthalic anhydride is an organic compound with the formula C9H10O3 and an average molecular weight of 166.17 g/mol. 1,2,3,6-Tetrahydromethylphthalic anhydride belongs to the isobenzofurans, a class of organoheterocyclic compounds within the organic compounds. This substance has been identified in or released from one recorded source: Electrical & Electronic Equipment (Auxiliary Devices).

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₉H₁₀O₃

Average Molecular Mass

166.170 g/mol

Monoisotopic Mass

166.063 g/mol

CAS Registry Number

26590-20-5

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CC12CC=CCC1C(=O)OC2=O

InChI Identifier

InChI=1/C9H10O3/c1-9-5-3-2-4-6(9)7(10)12-8(9)11/h2-3,6H,4-5H2,1H3

InChI Key

SOOZEQGBHHIHEF-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	splash10-0g4u-9800000000-0afa2ef5666de5be89a8	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum
1D NMR	¹H NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
2201.0 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
allergic disease	Associated With?	Not Available	Allergic diseases, also known as allergies, are a number of conditions caused by hypersensitivity of the immune system to typically harmless substances in the environment. These diseases include hay fever, food allergies, atopic dermatitis, allergic asthma, and anaphylaxis. Symptoms may include red eyes, an itchy rash, sneezing, a runny nose, shortness of breath, or swelling. Common allergens include pollen and certain foods. Metals and other substances may also cause allergies. Food, insect stings, and medications are common causes of severe allergic reactions. Allergies can be due to both genetic and environmental factors. The underlying mechanism involves immunoglobulin E antibodies (IgE) binding to an allergen and then to a receptor on mast cells or basophils where it triggers the release of inflammatory chemicals such as histamine. Allergies are among the most common conditions in the world. In the developed world, about 20% of people are affected by allergic rhinitis, about 6% of people have at least one food allergy, and about 20% have atopic dermatitis at some point in time.	PMC1128841

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
CEDs000507	Auxiliary Devices?Auxiliary devices, such as capacitors, transformers, and circuit breakers, are integral components in various electronic systems.	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
CEDs000517	Electric Switches?Electric switches, integral components in numerous devices, can be a source of synthetic chemical contamination due to the materials and manufacturing processes involved in their production.	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
CEDs000521	Fixed Capacitors And Their Manufacture?Fixed capacitors are passive electronic components used to store and release electrical energy, playing a critical role in various circuits.	Electrical & Electronic Equipment	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
CEDs000602	Molluscicides?Molluscicides are synthetic chemicals specifically designed to control and eliminate mollusks, such as snails and slugs, which can be detrimental to crops and agricultural productivity.	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
CEDs000632	Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.	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
CEDs000671	Airplanes And Helicopters?Airplanes and helicopters are significant sources of synthetic chemical contamination primarily through the use of aviation fuels, lubricants, and de-icing agents.	Aviation & Aerospace	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
CEDs000693	Silica Glass?Silica glass, primarily composed of silicon dioxide (SiO2), is widely used in various applications, including windows, glass facades, and insulation materials.	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
CEDs000727	Printing Machines Or Presses?Printing machines or presses commonly utilize synthetic chemicals such as inks, solvents, and cleaning agents.	Paper, pulp & fiber products	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
CEDs01881	Epoxy Resins	Industrial manufacturing & chemical processing	PMC8123301 , PMC8123301
CEDs01900	Epoxy Resin	Industrial manufacturing & chemical processing	PMC1128841 , PMC7227135
CEDs02589	Air	Air, dust & atmospheric transport	PMC1039324

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	Serine/threonine-protein phosphatase 2A 65 kDa regulatory subunit A alpha isoform	Q76MZ3	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.306 Applicability Domain 0.306 Statistical Significance 2.00e-05 Supporting Reference Compounds 1 E-value 0.155698
Click to view 3D structure	Glucose-6-phosphate 1-dehydrogenase	Q9GRG7	Trypanosoma brucei	Predicted (SEA)	Prediction Confidence Score 0.212 Applicability Domain 0.235 Low confidence Statistical Significance 0.0029 Supporting Reference Compounds 2 E-value 22.8877
Click to view 3D structure	Sex hormone-binding globulin	P04278	Humans	Predicted (SEA)	Prediction Confidence Score 0.208 Applicability Domain 0.235 Low confidence Statistical Significance 0.0076 Supporting Reference Compounds 33 E-value 58.9319
Click to view 3D structure	Corticosteroid-binding globulin	P08185	Humans	Predicted (SEA)	Prediction Confidence Score 0.208 Applicability Domain 0.235 Low confidence Statistical Significance 0.0055 Supporting Reference Compounds 21 E-value 42.5835
Click to view 3D structure	Aromatase	P11511	Humans	Predicted (SEA)	Prediction Confidence Score 0.203 Applicability Domain 0.224 Low confidence Statistical Significance 0.1668 Supporting Reference Compounds 127 E-value 1298.29
Click to view 3D structure	Androgen receptor	P15207	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.198 Applicability Domain 0.224 Low confidence Statistical Significance 0.0698 Supporting Reference Compounds 73 E-value 543.232
Click to view 3D structure	Gamma-aminobutyric acid receptor subunit alpha-4	P28471	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.196 Applicability Domain 0.196 Low confidence Statistical Significance 0.0012 Supporting Reference Compounds 1 E-value 9.6533
Click to view 3D structure	G-protein coupled bile acid receptor 1	Q8TDU6	Humans	Predicted (SEA)	Prediction Confidence Score 0.195 Applicability Domain 0.235 Low confidence Statistical Significance 0.171 Supporting Reference Compounds 54 E-value 1331.07
Click to view 3D structure	Glycine receptor subunit alpha-2	P22771	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.19 Applicability Domain 0.19 Low confidence Statistical Significance 1.00e-04 Supporting Reference Compounds 1 E-value 0.778492
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	Prediction Confidence Score 0.189 Applicability Domain 0.306 Statistical Significance 0.4211 Supporting Reference Compounds 197 E-value 3278.23
Click to view 3D structure	Nuclear receptor subfamily 1 group I member 3	O35627	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.186 Applicability Domain 0.226 Low confidence Statistical Significance 0.0029 Supporting Reference Compounds 2 E-value 22.3427
Click to view 3D structure	Progesterone receptor	Q690N0	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.183 Applicability Domain 0.204 Low confidence Statistical Significance 0.0266 Supporting Reference Compounds 40 E-value 207.079
Click to view 3D structure	Estrogen receptor beta	Q92731	Humans	Predicted (SEA)	Prediction Confidence Score 0.183 Applicability Domain 0.204 Low confidence Statistical Significance 0.616 Supporting Reference Compounds 174 E-value 4795.59
Click to view 3D structure	Estrogen receptor	P03372	Humans	Predicted (SEA)	Prediction Confidence Score 0.181 Applicability Domain 0.204 Low confidence Statistical Significance 0.6437 Supporting Reference Compounds 201 E-value 5010.92
Click to view 3D structure	1-deoxy-D-xylulose-5-phosphate synthase, chloroplastic	Q38854	Arabidopsis thaliana	Predicted (SEA)	Prediction Confidence Score 0.18 Applicability Domain 0.18 Low confidence Statistical Significance 0.0221 Supporting Reference Compounds 1 E-value 172.202
Click to view 3D structure	Glucocorticoid receptor	P04150	Humans	Predicted (SEA)	Prediction Confidence Score 0.179 Applicability Domain 0.185 Low confidence Statistical Significance 0.614 Supporting Reference Compounds 154 E-value 4780.1
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	Prediction Confidence Score 0.179 Applicability Domain 0.19 Low confidence Statistical Significance 0.9851 Supporting Reference Compounds 1538 E-value 7668.77
Click to view 3D structure	Aldo-keto reductase family 1 member B10	O60218	Humans	Predicted (SEA)	Prediction Confidence Score 0.179 Applicability Domain 0.204 Low confidence Statistical Significance 0.2329 Supporting Reference Compounds 49 E-value 1813.03
Click to view 3D structure	Photoreceptor-specific nuclear receptor	Q9Y5X4	Humans	Predicted (SEA)	Prediction Confidence Score 0.179 Applicability Domain 0.207 Low confidence Statistical Significance 0.5638 Supporting Reference Compounds 90 E-value 4389.53
Click to view 3D structure	11-beta-hydroxysteroid dehydrogenase 1	P28845	Humans	Predicted (SEA)	Prediction Confidence Score 0.179 Applicability Domain 0.19 Low confidence Statistical Significance 0.4246 Supporting Reference Compounds 76 E-value 3305.17
Click to view 3D structure	Sulfotransferase 1E1	P19217	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.177 Applicability Domain 0.177 Low confidence Statistical Significance 0.0132 Supporting Reference Compounds 1 E-value 102.527
Click to view 3D structure	Retinoic acid receptor gamma	P13631	Humans	Predicted (SEA)	Prediction Confidence Score 0.177 Applicability Domain 0.185 Low confidence Statistical Significance 0.3209 Supporting Reference Compounds 52 E-value 2498.26
Click to view 3D structure	Retinoic acid receptor beta	P10826	Humans	Predicted (SEA)	Prediction Confidence Score 0.177 Applicability Domain 0.185 Low confidence Statistical Significance 0.2697 Supporting Reference Compounds 47 E-value 2099.67
Click to view 3D structure	Androgen receptor	P10275	Humans	Predicted (SEA)	Prediction Confidence Score 0.177 Applicability Domain 0.182 Low confidence Statistical Significance 0.6655 Supporting Reference Compounds 146 E-value 5180.55
Click to view 3D structure	Serine-threonine protein phosphatase 2A regulatory subunit	Q8AWE3	Gallus gallus	Predicted (SEA)	Prediction Confidence Score 0.177 Applicability Domain 0.306 Statistical Significance 0.0071 Supporting Reference Compounds 12 E-value 55.2729