Tetradecabromo-1,4-diphenoxybenzene (CED0039563)

Record Information

Version

1.0

Creation Date

2016-06-03 10:06:13 UTC

Update Date

2026-08-19 22:37:15 UTC

SynCED ID

CED0039563

Secondary Accession Numbers

CHEM042695

Identification

Common Name

Tetradecabromo-1,4-diphenoxybenzene

Class

Small Molecule

Description

Tetradecabromo-1,4-diphenoxybenzene belongs to the diphenylethers, a subclass of benzene and substituted derivatives within the organic compounds. With an average molecular weight of 1,367 g/mol, Tetradecabromo-1,4-diphenoxybenzene is a heavy molecule. This compound, which has the chemical formula C18Br14O2, is classified within the superclass of benzenoids. In industrial applications, Tetradecabromo-1,4-diphenoxybenzene is utilized as a flame retardant. It is used in various plastics, including polycarbonate, polyamide, polyethylene terephthalate, polypropylene, low-density polyethylene, and high-density polyethylene. The compound is found in or released from four recorded sources related to electrical and electronic equipment, specifically antennas, magnets, communication cables or conductors, and thin magnetic films.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₈Br₁₄O₂

Average Molecular Mass

1366.852 g/mol

Monoisotopic Mass

1352.847 g/mol

CAS Registry Number

58965-66-5

IUPAC Name

1,2,3,4,5-pentabromo-6-[2,3,5,6-tetrabromo-4-(2,3,4,5,6-pentabromophenoxy)phenoxy]benzene

Traditional Name

1,2,3,4,5-pentabromo-6-[2,3,5,6-tetrabromo-4-(2,3,4,5,6-pentabromophenoxy)phenoxy]benzene

SMILES

BrC1=C(Br)C(Br)=C(OC2=C(Br)C(Br)=C(OC3=C(Br)C(Br)=C(Br)C(Br)=C3Br)C(Br)=C2Br)C(Br)=C1Br

InChI Identifier

InChI=1S/C18Br14O2/c19-1-3(21)7(25)15(8(26)4(1)22)33-17-11(29)13(31)18(14(32)12(17)30)34-16-9(27)5(23)2(20)6(24)10(16)28

InChI Key

YMIUHIAWWDYGGU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bromodiphenyl ethers. Bromodiphenyl ethers are compounds that contain two benzene groups linked to each other via an ether bond, and where at least one ring is substituted with a bromo group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylethers

Direct Parent

Bromodiphenyl ethers

Alternative Parents

Substituents

Bromodiphenyl ether
Diaryl ether
Phenoxy compound
Phenol ether
Halobenzene
Bromobenzene
Aryl halide
Aryl bromide
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organobromide
Organohalogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	5.5e-05 g/L	ALOGPS
logP	8.5	ALOGPS
logP	15.74	ChemAxon
logS	-7.4	ALOGPS
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	18.46 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	185.26 m³·mol⁻¹	ChemAxon
Polarizability	73.2 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0009000000-53e0a36ba1a2cf2c79c2	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0009000000-53e0a36ba1a2cf2c79c2	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0f79-1008000090-33e52ca0b978576ecc71	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
611.0 Log mg/kg [340:1100]	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	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000506	Antennas?Antennas, commonly used in communication technologies, can be a source of synthetic chemical contamination through the materials and coatings used in their construction.	Electrical & Electronic Equipment	Not Available
CEDs000510	Communication Cables Or Conductors?Communication cables or conductors are essential components in the transmission of data and signals in various applications, including telecommunications and networking.	Electrical & Electronic Equipment	Not Available
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	Not Available
CEDs000527	Magnets?Magnets, commonly used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials used in their production.	Electrical & Electronic Equipment	Not Available
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	Not Available
CEDs000632	Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.	Textiles, leather & furnishings	Not Available
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	Not Available
CEDs000665	Fire Extinguishers?Fire extinguishers contain various synthetic chemicals designed to suppress flames and prevent the spread of fire.	Fire suppression systems & agents	Not Available
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	Not Available
CEDs000698	Jewellery?Jewellery production often involves the use of various synthetic chemicals during the extraction and processing of metals.	Mining & metal processing	Not Available
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	Not Available
CEDs000740	Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.	Paper, pulp & fiber products	Not Available

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	Casein kinase II subunit alpha	P68400	Humans	Predicted (SEA)	Prediction Confidence Score 0.178 Applicability Domain 0.2 Low confidence Statistical Significance 0.9231 Supporting Reference Compounds 593 E-value 7186.11
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.172 Applicability Domain 0.19 Low confidence Statistical Significance 0.8622 Supporting Reference Compounds 472 E-value 6712.39
Click to view 3D structure	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Q13627	Humans	Predicted (SEA)	Prediction Confidence Score 0.165 Applicability Domain 0.2 Low confidence Statistical Significance 0.9704 Supporting Reference Compounds 906 E-value 7554.41
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.165 Applicability Domain 0.185 Low confidence Statistical Significance 0.8805 Supporting Reference Compounds 407 E-value 6854.7
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	Prediction Confidence Score 0.157 Applicability Domain 0.185 Low confidence Statistical Significance 0.9261 Supporting Reference Compounds 372 E-value 7209.77
Click to view 3D structure	Aldo-keto reductase family 1 member B1	P15121	Humans	Predicted (SEA)	Prediction Confidence Score 0.15 Applicability Domain 0.321 Statistical Significance 0.74 Supporting Reference Compounds 84 E-value 5760.92
Click to view 3D structure	Carbonic anhydrase 2	Q3I4V7	Cryptococcus neoformans	Predicted (SEA)	Prediction Confidence Score 0.147 Applicability Domain 0.185 Low confidence Statistical Significance 0.6402 Supporting Reference Compounds 60 E-value 4984.06
Click to view 3D structure	Carbonic anhydrase	Q5AJ71	Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)	Predicted (SEA)	Prediction Confidence Score 0.147 Applicability Domain 0.185 Low confidence Statistical Significance 0.6259 Supporting Reference Compounds 68 E-value 4872.97
Click to view 3D structure	DNA damage-inducible transcript 3 protein	P35639	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.146 Applicability Domain 0.158 Low confidence Statistical Significance 0.9606 Supporting Reference Compounds 226 E-value 7478.2
Click to view 3D structure	X-box-binding protein 1	P17861	Humans	Predicted (SEA)	Prediction Confidence Score 0.146 Applicability Domain 0.158 Low confidence Statistical Significance 0.9608 Supporting Reference Compounds 227 E-value 7479.99
Click to view 3D structure	Isocitrate lyase	Q9P8Q7	Candida albicans	Predicted (SEA)	Prediction Confidence Score 0.143 Applicability Domain 0.143 Low confidence Statistical Significance 0.0228 Supporting Reference Compounds 1 E-value 177.496
Click to view 3D structure	Carbonic anhydrase 6	P23280	Humans	Predicted (SEA)	Prediction Confidence Score 0.143 Applicability Domain 0.19 Low confidence Statistical Significance 0.9195 Supporting Reference Compounds 151 E-value 7158.08
Click to view 3D structure	Polyunsaturated fatty acid lipoxygenase ALOX15	P16050	Humans	Predicted (SEA)	Prediction Confidence Score 0.142 Applicability Domain 0.321 Statistical Significance 0.7177 Supporting Reference Compounds 46 E-value 5586.93
Click to view 3D structure	Carbonic anhydrase 4	P22748	Humans	Predicted (SEA)	Prediction Confidence Score 0.142 Applicability Domain 0.19 Low confidence Statistical Significance 0.9479 Supporting Reference Compounds 193 E-value 7379.48
Click to view 3D structure	Thyroid hormone receptor alpha	P10827	Humans	Predicted (SEA)	Prediction Confidence Score 0.14 Applicability Domain 0.175 Low confidence Statistical Significance 0.7634 Supporting Reference Compounds 27 E-value 5942.78
Click to view 3D structure	Thyroid hormone receptor beta	P10828	Humans	Predicted (SEA)	Prediction Confidence Score 0.14 Applicability Domain 0.175 Low confidence Statistical Significance 0.8653 Supporting Reference Compounds 37 E-value 6735.98
Click to view 3D structure	Peroxisome proliferator-activated receptor gamma	P37231	Humans	Predicted (SEA)	Prediction Confidence Score 0.134 Applicability Domain 0.175 Low confidence Statistical Significance 0.9853 Supporting Reference Compounds 192 E-value 7670.33
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	Prediction Confidence Score 0.132 Applicability Domain 0.172 Low confidence Statistical Significance 0.9831 Supporting Reference Compounds 242 E-value 7653.75
Click to view 3D structure	Casein kinase II subunit alpha'	P19784	Humans	Predicted (SEA)	Prediction Confidence Score 0.131 Applicability Domain 0.192 Low confidence Statistical Significance 0.9792 Supporting Reference Compounds 146 E-value 7622.84
Click to view 3D structure	Polyunsaturated fatty acid lipoxygenase ALOX12	P18054	Humans	Predicted (SEA)	Prediction Confidence Score 0.13 Applicability Domain 0.321 Statistical Significance 0.7943 Supporting Reference Compounds 31 E-value 6183.33
Click to view 3D structure	Tyrosine-protein kinase Fyn	P06241	Humans	Predicted (SEA)	Prediction Confidence Score 0.129 Applicability Domain 0.167 Low confidence Statistical Significance 0.9974 Supporting Reference Compounds 707 E-value 7764.84
Click to view 3D structure	Photoreceptor-specific nuclear receptor	Q9Y5X4	Humans	Predicted (SEA)	Prediction Confidence Score 0.129 Applicability Domain 0.16 Low confidence Statistical Significance 0.9808 Supporting Reference Compounds 90 E-value 7635.37
Click to view 3D structure	Vascular endothelial growth factor receptor 2	P35968	Humans	Predicted (SEA)	Prediction Confidence Score 0.128 Applicability Domain 0.161 Low confidence Statistical Significance 0.9985 Supporting Reference Compounds 1660 E-value 7773.56
Click to view 3D structure	Protein deacetylase HDAC6	Q9UBN7	Humans	Predicted (SEA)	Prediction Confidence Score 0.128 Applicability Domain 0.152 Low confidence Statistical Significance 0.9985 Supporting Reference Compounds 553 E-value 7773.32
Click to view 3D structure	Serine/threonine-protein kinase Chk1	O14757	Humans	Predicted (SEA)	Prediction Confidence Score 0.127 Applicability Domain 0.161 Low confidence Statistical Significance 0.9968 Supporting Reference Compounds 807 E-value 7760.09