tetraphenyl m-phenylene bis(phosphate) (CED0046453)

Record Information

Version

1.0

Creation Date

2016-06-03 10:05:57 UTC

Update Date

2026-08-22 10:06:35 UTC

Accession Number

CHEM042692

Identification

Common Name

tetraphenyl m-phenylene bis(phosphate)

Class

Small Molecule

Description

tetraphenyl m-phenylene bis(phosphate) belongs to the phosphate esters, a subclass of organic phosphoric acids and derivatives within the organic compounds. With an average molecular weight of 574.46 g/mol, tetraphenyl m-phenylene bis(phosphate) is a heavy molecule. It has the chemical formula C30H24O8P2. In industrial settings, this compound is used as a flame retardant. It has been identified in five recorded sources, including food contact materials, indoor air, and drinking water and water supply. It is also found in electrical and electronic equipment, specifically in communication cables, conductors, and antennas. Human exposure to the substance may occur through oral, inhalation, and touch routes.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-[(Diphenoxyphosphoryl)oxy]phenyl diphenyl phosphoric acid	Generator

Chemical Formula

C₃₀H₂₄O₈P₂

Average Molecular Mass

574.462 g/mol

Monoisotopic Mass

574.095 g/mol

CAS Registry Number

57583-54-7

IUPAC Name

3-[(diphenoxyphosphoryl)oxy]phenyl diphenyl phosphate

Traditional Name

3-[(diphenoxyphosphoryl)oxy]phenyl diphenyl phosphate

SMILES

O=P(OC1=CC=CC=C1)(OC1=CC=CC=C1)OC1=CC(OP(=O)(OC2=CC=CC=C2)OC2=CC=CC=C2)=CC=C1

InChI Identifier

InChI=1S/C30H24O8P2/c31-39(33-25-14-5-1-6-15-25,34-26-16-7-2-8-17-26)37-29-22-13-23-30(24-29)38-40(32,35-27-18-9-3-10-19-27)36-28-20-11-4-12-21-28/h1-24H

InChI Key

OWICEWMBIBPFAH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aryl phosphotriesters. These are aryl phosphates in which the phosphate is esterified at exactly three positions.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic phosphoric acids and derivatives

Sub Class

Phosphate esters

Direct Parent

Aryl phosphotriesters

Alternative Parents

Substituents

Aryl phosphotriester
Phenoxy compound
Benzenoid
Monocyclic benzene moiety
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen 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	0.0044 g/L	ALOGPS
logP	5.86	ALOGPS
logP	8.2	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Basic)	-9.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	89.52 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	148.81 m³·mol⁻¹	ChemAxon
Polarizability	54.37 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0010190000-7ac3b2996ff5e3a1d6c4	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-4021290000-ca23bc7d10ea40f9a2e9	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0032-9070000000-b8ae7519a97ed6b01469	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-0000090000-3d410bf76652164d512b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-2010090000-ada0db1874c2a130a91a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9010000000-7175c621623cd47bdca7	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
8468.0	Log mg/kg	[4800:15000]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
19	Indoor air	Air, dust & atmospheric transport	Not Available
115	Drinking water	Drinking water & water supply	Not Available
494	Food contact materials	Food, food processing & cookware	Not Available
506	Antennas	Electrical & Electronic Equipment	Not Available
510	Communication Cables Or Conductors	Electrical & Electronic Equipment	Not Available
630	Toys	Recreation & sports surfaces	Not Available
640	Embroidering And Tufting	Textiles, leather & furnishings	Not Available
647	Multicolour Dyeing	Textiles, leather & furnishings	Not Available
655	Slide Fasteners	Textiles, leather & furnishings	Not Available
658	Touch Fasteners	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	Carboxylesterase	B3TNN2	Loxostege sticticalis	Predicted (SEA)	0.233548
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	310.618
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	433.153
Click to view 3D structure	Mandelate racemase	P11444	Pseudomonas putida	Predicted (SEA)	3.19182
Click to view 3D structure	Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2	Q6P549	Mus musculus	Predicted (SEA)	0.233548
Click to view 3D structure	Type II inositol 1,4,5-trisphosphate 5-phosphatase	P32019	Humans	Predicted (SEA)	0.233548
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	468.185
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	587.45
Click to view 3D structure	Acetylcholinesterase	O42275	Electrophorus electricus	Predicted (SEA)	457.131
Click to view 3D structure	Kallikrein-1	P06870	Humans	Predicted (SEA)	239.386
Click to view 3D structure	Kallikrein-4	Q9Y5K2	Humans	Predicted (SEA)	94.9761
Click to view 3D structure	Kallikrein-8	O60259	Humans	Predicted (SEA)	44.2962
Click to view 3D structure	Kallikrein-2	P20151	Humans	Predicted (SEA)	94.5868
Click to view 3D structure	Prothrombin	P00734	Humans	Predicted (SEA)	753.58
Click to view 3D structure	Coagulation factor X	P00742	Humans	Predicted (SEA)	658.215
Click to view 3D structure	Acidic phospholipase A2 CM-I	P00602	Naja mossambica	Predicted (SEA)	44.6855
Click to view 3D structure	Carbonic anhydrase 4	P22748	Humans	Predicted (SEA)	357.328
Click to view 3D structure	Urokinase-type plasminogen activator	P00749	Humans	Predicted (SEA)	484.144
Click to view 3D structure	Mitochondrial import inner membrane translocase subunit TIM23	P32897	Saccharomyces cerevisiae S288c	Predicted (SEA)	241.722
Click to view 3D structure	Mitochondrial import inner membrane translocase subunit TIM10	P87108	Saccharomyces cerevisiae S288c	Predicted (SEA)	165.507
Click to view 3D structure	Plasminogen	P00747	Humans	Predicted (SEA)	697.918
Click to view 3D structure	Beta-ketoacyl-[acyl-carrier-protein] synthase III	P43711	Haemophilus influenzae (strain ATCC 51907 / DSM 11121 / KW20 / Rd)	Predicted (SEA)	57.9977
Click to view 3D structure	Aldehyde dehydrogenase 1A1	P51647	Rattus norvegicus	Predicted (SEA)	2.02408
Click to view 3D structure	Arylsulfatase	P51691	Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)	Predicted (SEA)	23.5883
Click to view 3D structure	Beta-ketoacyl-[acyl-carrier-protein] synthase III	P68795	Staphylococcus aureus subsp. aureus Mu50	Predicted (SEA)	72.3219