4-Methyl-1H,3H-benzo[1,2-c:4,5-c']difuran-1,3,5,7-tetrone (CED0171855)

Record Information

Version

1.0

Creation Date

2026-04-05 09:43:28 UTC

Update Date

2026-04-05 09:43:28 UTC

SynCED ID

CED0171855

Secondary Accession Numbers

CHEM098505

Identification

Common Name

4-Methyl-1H,3H-benzo[1,2-c:4,5-c']difuran-1,3,5,7-tetrone

Class

Small Molecule

Description

4-Methyl-1H,3H-benzo[1,2-c:4,5-c']difuran-1,3,5,7-tetrone belongs to the isobenzofurans, a class of organoheterocyclic compounds within the organic compounds. This compound has the chemical formula C11H4O6 and an average molecular weight of 232.15 g/mol.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₁H₄O₆

Average Molecular Mass

232.147 g/mol

Monoisotopic Mass

232.001 g/mol

CAS Registry Number

88482-23-9

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CC1=C2C(=O)OC(=O)C2=CC2=C1C(=O)OC2=O

InChI Identifier

InChI=1/C11H4O6/c1-3-6-4(8(12)16-10(6)14)2-5-7(3)11(15)17-9(5)13/h2H,1H3

InChI Key

VNJSMTXECMSPRW-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
3133.0 Log mg/kg [1800:5600]	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
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
CEDs000538	Thin Magnetic Films?Thin magnetic films are layers of magnetic material ranging from a few nanometers to several micrometers in thickness, commonly used in applications such as magnetic sensors, data storage devices, and electronic components.	Electrical & Electronic Equipment	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

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	Translin-associated protein X	Q99598	Humans	Predicted (SEA)	Prediction Confidence Score 0.387 Applicability Domain 0.387 Statistical Significance 3.00e-05 Supporting Reference Compounds 1 E-value 0.233548
Click to view 3D structure	Tyrosine-protein kinase Lyn	Q07014	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.387 Applicability Domain 0.387 Statistical Significance 3.00e-05 Supporting Reference Compounds 1 E-value 0.233548
Click to view 3D structure	Tyrosine-protein kinase Fgr	Q6P6U0	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.387 Applicability Domain 0.387 Statistical Significance 3.00e-05 Supporting Reference Compounds 1 E-value 0.233548
Click to view 3D structure	Retinal dehydrogenase 2	O94788	Humans	Predicted (SEA)	Prediction Confidence Score 0.308 Applicability Domain 0.419 Statistical Significance 1.10e-04 Supporting Reference Compounds 13 E-value 0.856341
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	Prediction Confidence Score 0.298 Applicability Domain 0.387 Statistical Significance 0.033 Supporting Reference Compounds 332 E-value 256.747
Click to view 3D structure	Aldehyde dehydrogenase, mitochondrial	P05091	Humans	Predicted (SEA)	Prediction Confidence Score 0.297 Applicability Domain 0.419 Statistical Significance 7.00e-04 Supporting Reference Compounds 24 E-value 5.44945
Click to view 3D structure	Amine oxidase [flavin-containing] A	P21397	Humans	Predicted (SEA)	Prediction Confidence Score 0.292 Applicability Domain 0.387 Statistical Significance 0.0251 Supporting Reference Compounds 241 E-value 195.635
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	Prediction Confidence Score 0.283 Applicability Domain 0.387 Statistical Significance 0.0314 Supporting Reference Compounds 242 E-value 244.758
Click to view 3D structure	Aldehyde dehydrogenase X, mitochondrial	P30837	Humans	Predicted (SEA)	Prediction Confidence Score 0.282 Applicability Domain 0.419 Statistical Significance 6.00e-05 Supporting Reference Compounds 8 E-value 0.467095
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	Prediction Confidence Score 0.281 Applicability Domain 0.387 Statistical Significance 0.0571 Supporting Reference Compounds 372 E-value 444.363
Click to view 3D structure	Acetylcholinesterase	P22303	Humans	Predicted (SEA)	Prediction Confidence Score 0.276 Applicability Domain 0.325 Statistical Significance 0.0783 Supporting Reference Compounds 406 E-value 609.871
Click to view 3D structure	Aurora kinase B	Q96GD4	Humans	Predicted (SEA)	Prediction Confidence Score 0.275 Applicability Domain 0.387 Statistical Significance 0.2045 Supporting Reference Compounds 1017 E-value 1592.25
Click to view 3D structure	Amine oxidase [flavin-containing] A	P21396	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.274 Applicability Domain 0.353 Statistical Significance 0.012 Supporting Reference Compounds 66 E-value 93.3412
Click to view 3D structure	Amine oxidase [flavin-containing] B	P19643	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.274 Applicability Domain 0.353 Statistical Significance 0.015 Supporting Reference Compounds 77 E-value 116.93
Click to view 3D structure	Carbonic anhydrase 13	Q8N1Q1	Humans	Predicted (SEA)	Prediction Confidence Score 0.271 Applicability Domain 0.387 Statistical Significance 0.0144 Supporting Reference Compounds 92 E-value 111.869
Click to view 3D structure	Polypeptide N-acetylgalactosaminyltransferase 1	Q10472	Humans	Predicted (SEA)	Prediction Confidence Score 0.27 Applicability Domain 0.27 Low confidence Statistical Significance 5.10e-04 Supporting Reference Compounds 1 E-value 3.97031
Click to view 3D structure	Polypeptide N-acetylgalactosaminyltransferase 14	Q96FL9	Humans	Predicted (SEA)	Prediction Confidence Score 0.27 Applicability Domain 0.27 Low confidence Statistical Significance 5.10e-04 Supporting Reference Compounds 1 E-value 3.97031
Click to view 3D structure	Polypeptide N-acetylgalactosaminyltransferase 6	Q8NCL4	Humans	Predicted (SEA)	Prediction Confidence Score 0.27 Applicability Domain 0.27 Low confidence Statistical Significance 5.10e-04 Supporting Reference Compounds 1 E-value 3.97031
Click to view 3D structure	Polypeptide N-acetylgalactosaminyltransferase 10	Q86SR1	Humans	Predicted (SEA)	Prediction Confidence Score 0.27 Applicability Domain 0.27 Low confidence Statistical Significance 5.10e-04 Supporting Reference Compounds 1 E-value 3.97031
Click to view 3D structure	Polypeptide N-acetylgalactosaminyltransferase 3	Q14435	Humans	Predicted (SEA)	Prediction Confidence Score 0.27 Applicability Domain 0.27 Low confidence Statistical Significance 5.10e-04 Supporting Reference Compounds 1 E-value 3.97031
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.267 Applicability Domain 0.387 Statistical Significance 0.1053 Supporting Reference Compounds 472 E-value 819.986
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.267 Applicability Domain 0.387 Statistical Significance 0.087 Supporting Reference Compounds 407 E-value 677.366
Click to view 3D structure	Polypeptide N-acetylgalactosaminyltransferase 2	Q10471	Humans	Predicted (SEA)	Prediction Confidence Score 0.26 Applicability Domain 0.387 Statistical Significance 2.30e-04 Supporting Reference Compounds 3 E-value 1.79053
Click to view 3D structure	Hepatocyte growth factor receptor	P08581	Humans	Predicted (SEA)	Prediction Confidence Score 0.259 Applicability Domain 0.387 Statistical Significance 0.2775 Supporting Reference Compounds 934 E-value 2160.47
Click to view 3D structure	Vascular endothelial growth factor receptor 2	P35968	Humans	Predicted (SEA)	Prediction Confidence Score 0.259 Applicability Domain 0.387 Statistical Significance 0.3635 Supporting Reference Compounds 1660 E-value 2830.13