1H-Isoindole-1,3(2H)-dione, 2,2'-(1,2-ethanediyl)bis[4,5,6,7-tetrabromo- (CED0053079)

Record Information

Version

1.0

Creation Date

2016-05-19 03:45:15 UTC

Update Date

2026-08-20 01:44:08 UTC

Accession Number

CHEM011818

Identification

Common Name

1H-Isoindole-1,3(2H)-dione, 2,2'-(1,2-ethanediyl)bis[4,5,6,7-tetrabromo-

Class

Small Molecule

Description

1H-Isoindole-1,3(2H)-dione, 2,2'-(1,2-ethanediyl)bis[4,5,6,7-tetrabromo- belongs to the isoindolines, a subclass of isoindoles and derivatives within the organic compounds. With an average molecular weight of 951.47 g/mol, 1H-Isoindole-1,3(2H)-dione, 2,2'-(1,2-ethanediyl)bis[4,5,6,7-tetrabromo- is a heavy molecule. This compound is characterized by the chemical formula C18H4Br8N2O4. In industrial applications, it is utilized as a flame retardant. The substance has been identified in nine recorded sources, including drinking water and water supply. It is also found in electrical and electronic equipment, specifically in magnets, electric switches, communication cables or conductors, auxiliary devices, and antennas, among three other sources. Regarding human exposure, the recorded route is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₈H₄Br₈N₂O₄

Average Molecular Mass

951.472 g/mol

Monoisotopic Mass

943.364 g/mol

CAS Registry Number

32588-76-4

IUPAC Name

4,5,6,7-tetrabromo-2-[2-(4,5,6,7-tetrabromo-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione

Traditional Name

saytex BT 93

SMILES

BrC1=C(Br)C(Br)=C(Br)C2=C1C(=O)N(CCN1C(=O)C3=C(C1=O)C(Br)=C(Br)C(Br)=C3Br)C2=O

InChI Identifier

InChI=1S/C18H4Br8N2O4/c19-7-3-4(8(20)12(24)11(7)23)16(30)27(15(3)29)1-2-28-17(31)5-6(18(28)32)10(22)14(26)13(25)9(5)21/h1-2H2

InChI Key

DYIZJUDNMOIZQO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phthalimides. These are aromatic heterocyclic compounds containing a 1,3-dioxoisoindoline moiety. They are imide derivatives of phthalic anhydrides.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoindoles and derivatives

Sub Class

Isoindolines

Direct Parent

Phthalimides

Alternative Parents

Substituents

Phthalimide
Isoindole
Aryl bromide
Aryl halide
Benzenoid
Carboxylic acid imide, n-substituted
Carboxylic acid imide
Vinylogous halide
Carboxylic acid derivative
Azacycle
Organic nitrogen compound
Organonitrogen compound
Organobromide
Organohalogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
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	0.00032 g/L	ALOGPS
logP	5.84	ALOGPS
logP	7.81	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	74.76 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	147.44 m³·mol⁻¹	ChemAxon
Polarizability	59.66 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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	splash10-0006-0000200009-c1921a10c222e05a7ebc	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000f-0000900006-e6042e43ebcf9a619723	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-0000900000-6df0ab9b7f29eb275f2f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-0000100009-bd53d3ae881ad92702af	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-0000300009-89efe79b6d28f4bb816f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-2001900000-de748737994382c43fd1	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
2009.0	Log mg/kg	[1100:3600]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
115	Drinking water	Drinking water & water supply	Not Available
506	Antennas	Electrical & Electronic Equipment	Not Available
507	Auxiliary Devices	Electrical & Electronic Equipment	Not Available
510	Communication Cables Or Conductors	Electrical & Electronic Equipment	Not Available
517	Electric Switches	Electrical & Electronic Equipment	Not Available
527	Magnets	Electrical & Electronic Equipment	Not Available
529	Power Cables	Electrical & Electronic Equipment	Not Available
530	Radio Transmission Systems	Electrical & Electronic Equipment	Not Available
538	Thin Magnetic Films	Electrical & Electronic Equipment	Not Available
624	Merry Go Rounds	Recreation & sports surfaces	Not Available
630	Toys	Recreation & sports surfaces	Not Available
653	Sewing	Textiles, leather & furnishings	Not Available
655	Slide Fasteners	Textiles, leather & furnishings	Not Available
658	Touch Fasteners	Textiles, leather & furnishings	Not Available
659	Transfer Printing	Textiles, leather & furnishings	Not Available
662	Yarns Or Threads	Textiles, leather & furnishings	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	Acetylcholinesterase	O42275	Electrophorus electricus	Predicted (SEA)	3075.51
Click to view 3D structure	Acetylcholinesterase	P37136	Rattus norvegicus	Predicted (SEA)	1694.0
Click to view 3D structure	Acetylcholinesterase	P22303	Humans	Predicted (SEA)	5442.98
Click to view 3D structure	Liver carboxylesterase 1	P23141	Humans	Predicted (SEA)	915.351
Click to view 3D structure	Aldehyde dehydrogenase 1A1	P00352	Humans	Predicted (SEA)	875.181
Click to view 3D structure	Amine oxidase [flavin-containing] B	P27338	Humans	Predicted (SEA)	4907.3
Click to view 3D structure	Cholinesterase	P81908	Equus caballus	Predicted (SEA)	4498.75
Click to view 3D structure	Butyrylcholinesterase	Q9JKC1	Rattus norvegicus	Predicted (SEA)	1295.1
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P08908	Humans	Predicted (SEA)	7170.93
Click to view 3D structure	Aldehyde dehydrogenase, dimeric NADP-preferring	P30838	Humans	Predicted (SEA)	319.026
Click to view 3D structure	Cholinesterase	P06276	Humans	Predicted (SEA)	5707.59
Click to view 3D structure	DNA damage-inducible transcript 3 protein	P35639	Mus musculus	Predicted (SEA)	5616.67
Click to view 3D structure	X-box-binding protein 1	P17861	Humans	Predicted (SEA)	5623.59
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P19327	Rattus norvegicus	Predicted (SEA)	6751.16
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P11229	Humans	Predicted (SEA)	6999.73
Click to view 3D structure	Beta Lactamase	Q932Y6	Pseudomonas aeruginosa	Predicted (SEA)	4320.09
Click to view 3D structure	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 4	Q9Y237	Humans	Predicted (SEA)	273.874
Click to view 3D structure	Histone deacetylase 1	Q13547	Humans	Predicted (SEA)	7176.69
Click to view 3D structure	5-hydroxytryptamine receptor 7	P34969	Humans	Predicted (SEA)	7229.08
Click to view 3D structure	Protein RecA	P9WHJ3	Mycobacterium tuberculosis	Predicted (SEA)	6303.84
Click to view 3D structure	Protein deacetylase HDAC6	Q9UBN7	Humans	Predicted (SEA)	7382.36
Click to view 3D structure	Aldehyde dehydrogenase, mitochondrial	P05091	Humans	Predicted (SEA)	947.347
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P08172	Humans	Predicted (SEA)	7260.14
Click to view 3D structure	Muscarinic acetylcholine receptor M3	P20309	Humans	Predicted (SEA)	7083.5
Click to view 3D structure	Muscarinic acetylcholine receptor M5	P08912	Humans	Predicted (SEA)	6989.77