1,3-Isobenzofurandione, 5,5'-oxybis- (CED0086406)

Record Information

Version

1.0

Creation Date

2016-05-19 03:26:50 UTC

Update Date

2026-08-19 18:02:27 UTC

Accession Number

CHEM010703

Identification

Common Name

1,3-Isobenzofurandione, 5,5'-oxybis-

Class

Small Molecule

Description

1,3-Isobenzofurandione, 5,5'-oxybis- is an organic compound with the formula C16H6O7 and an average molecular weight of 310.22 g/mol. 1,3-Isobenzofurandione, 5,5'-oxybis- belongs to the tetracarboxylic acids and derivatives, a subclass of carboxylic acids and derivatives within the organic compounds. This substance is associated with 10 recorded sources across various sectors. In the category of electrical and electronic equipment, it is found in or released from antennas, coils, cores yokes or armatures, electric switches, and power cables, among one other source. Within building and construction, it is identified in ceilings and floors. Additionally, the compound is linked to household cleaning and consumer products, specifically cigar cigarettes, as well as food, food processing and cookware, where it is associated with fermentation processes for beer.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
44'-Oxydiphthalicanhydride	ChEMBL

Chemical Formula

C₁₆H₆O₇

Average Molecular Mass

310.217 g/mol

Monoisotopic Mass

310.011 g/mol

CAS Registry Number

1823-59-2

IUPAC Name

5-[(1,3-dioxo-1,3-dihydro-2-benzofuran-5-yl)oxy]-1,3-dihydro-2-benzofuran-1,3-dione

Traditional Name

5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione

SMILES

O=C1OC(=O)C2=C1C=CC(OC1=CC3=C(C=C1)C(=O)OC3=O)=C2

InChI Identifier

InChI=1S/C16H6O7/c17-13-9-3-1-7(5-11(9)15(19)22-13)21-8-2-4-10-12(6-8)16(20)23-14(10)18/h1-6H

InChI Key

QQGYZOYWNCKGEK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tetracarboxylic acids and derivatives

Direct Parent

Tetracarboxylic acids and derivatives

Alternative Parents

Substituents

Tetracarboxylic acid or derivatives
Diaryl ether
Phthalic_anhydride
Phthalic anhydride
Benzofuranone
Isobenzofuranone
Isocoumaran
Benzenoid
Carboxylic acid anhydride
Ether
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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

Property	Value	Source
Water Solubility	0.092 g/L	ALOGPS
logP	2.44	ALOGPS
logP	2.37	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	95.97 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	74.91 m³·mol⁻¹	ChemAxon
Polarizability	27.25 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0009000000-12805fc31db7df11bbba	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0009000000-12805fc31db7df11bbba	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-1529000000-c53966e27a614f8eedda	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-0009000000-2cd96f9f9610ae0f77c0	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-0009000000-77345277367e0e7e5195	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-1319000000-f36a80553799685ee25c	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
5961.0	Log mg/kg	[3400:11000]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
495	Ceilings	Building & Construction	Not Available
497	Floors	Building & Construction	Not Available
506	Antennas	Electrical & Electronic Equipment	Not Available
508	Coils	Electrical & Electronic Equipment	Not Available
513	Cores Yokes Or Armatures	Electrical & Electronic Equipment	Not Available
517	Electric Switches	Electrical & Electronic Equipment	Not Available
529	Power Cables	Electrical & Electronic Equipment	Not Available
535	Superconducting Magnets And Superconducting Coils	Electrical & Electronic Equipment	Not Available
544	Fermentation Processes For Beer	Food, food processing & cookware	Not Available
556	Cigar Cigarettes	Household cleaning & consumer products	Not Available
630	Toys	Recreation & sports surfaces	Not Available

Pathways

0 pathways

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	NAD-dependent histone deacetylase SIR2	P06700	Saccharomyces cerevisiae S288c	Predicted (SEA)	0.467095
Click to view 3D structure	Kynurenine--oxoglutarate transaminase 1	Q16773	Humans	Predicted (SEA)	6.53933
Click to view 3D structure	Amine oxidase [flavin-containing] B	P27338	Humans	Predicted (SEA)	580.366
Click to view 3D structure	Metabotropic glutamate receptor 5	P41594	Humans	Predicted (SEA)	153.752
Click to view 3D structure	Glycogen synthase kinase-3 beta	P49841	Humans	Predicted (SEA)	2950.95
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	1000.52
Click to view 3D structure	Aurora kinase A	O14965	Humans	Predicted (SEA)	2901.36
Click to view 3D structure	Amine oxidase [flavin-containing] A	P21397	Humans	Predicted (SEA)	737.388
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	1103.59
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	989.464
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	522.68
Click to view 3D structure	Carbonic anhydrase 15	Q99N23	Mus musculus	Predicted (SEA)	210.349
Click to view 3D structure	Carbonic anhydrase 13	Q9D6N1	Mus musculus	Predicted (SEA)	178.975
Click to view 3D structure	Serine/threonine-protein kinase 17A	Q9UEE5	Humans	Predicted (SEA)	2105.12
Click to view 3D structure	Aromatase	P11511	Humans	Predicted (SEA)	282.048
Click to view 3D structure	Acetylcholinesterase	P22303	Humans	Predicted (SEA)	1561.03
Click to view 3D structure	Thymidylate synthase	P04818	Humans	Predicted (SEA)	66.1718
Click to view 3D structure	Tyrosine-protein kinase BTK	Q06187	Humans	Predicted (SEA)	3036.74
Click to view 3D structure	Tyrosine-protein kinase Blk	P51451	Humans	Predicted (SEA)	2473.19
Click to view 3D structure	Serine/threonine-protein kinase 17B	O94768	Humans	Predicted (SEA)	676.198
Click to view 3D structure	Amine oxidase [flavin-containing] A	P21396	Rattus norvegicus	Predicted (SEA)	277.143
Click to view 3D structure	Protein mono-ADP-ribosyltransferase PARP10	Q53GL7	Humans	Predicted (SEA)	225.374
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	936.37
Click to view 3D structure	Tyrosine-protein kinase ITK/TSK	Q08881	Humans	Predicted (SEA)	2822.19
Click to view 3D structure	Cyclin-dependent kinase 5	Q00535	Humans	Predicted (SEA)	3317.31