Phosphoric acid, (1-methylethylidene)di-4,1-phenylene tetraphenyl ester (CED0184905)

Record Information

Version

1.0

Creation Date

2016-05-19 04:05:04 UTC

Update Date

2026-08-22 12:13:35 UTC

Accession Number

CHEM012959

Identification

Common Name

Phosphoric acid, (1-methylethylidene)di-4,1-phenylene tetraphenyl ester

Class

Small Molecule

Description

Phosphoric acid, (1-methylethylidene)di-4,1-phenylene tetraphenyl ester belongs to the diphenylmethanes, a subclass of benzene and substituted derivatives within the organic compounds. With an average molecular weight of 692.64 g/mol, Phosphoric acid, (1-methylethylidene)di-4,1-phenylene tetraphenyl ester is a heavy molecule. It has the chemical formula C39H34O8P2. Industrially, this compound is utilized as a flame retardant and as processing aids not otherwise specified. It has been identified in five recorded sources, including indoor air, drinking water, and food contact materials. Additionally, it is found in electrical and electronic equipment, specifically in antennas, communication cables, or conductors. Recorded routes of human exposure include oral ingestion, inhalation, and touch.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Bisphenol a bis(diphenyl phosphoric acid)	Generator
4-(2-{4-[(diphenoxyphosphoryl)oxy]phenyl}propan-2-yl)phenyl diphenyl phosphoric acid	HMDB

Chemical Formula

C₃₉H₃₄O₈P₂

Average Molecular Mass

692.641 g/mol

Monoisotopic Mass

692.173 g/mol

CAS Registry Number

5945-33-5

IUPAC Name

4-(2-{4-[(diphenoxyphosphoryl)oxy]phenyl}propan-2-yl)phenyl diphenyl phosphate

Traditional Name

4-(2-{4-[(diphenoxyphosphoryl)oxy]phenyl}propan-2-yl)phenyl diphenyl phosphate

SMILES

CC(C)(C1=CC=C(OP(=O)(OC2=CC=CC=C2)OC2=CC=CC=C2)C=C1)C1=CC=C(OP(=O)(OC2=CC=CC=C2)OC2=CC=CC=C2)C=C1

InChI Identifier

InChI=1S/C39H34O8P2/c1-39(2,31-23-27-37(28-24-31)46-48(40,42-33-15-7-3-8-16-33)43-34-17-9-4-10-18-34)32-25-29-38(30-26-32)47-49(41,44-35-19-11-5-12-20-35)45-36-21-13-6-14-22-36/h3-30H,1-2H3

InChI Key

BQPNUOYXSVUVMY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Aryl phosphotriester
Aryl phosphate
Phenylpropane
Phenoxy compound
Phosphoric acid ester
Organic phosphoric acid derivative
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	0.00076 g/L	ALOGPS
logP	7.3	ALOGPS
logP	10.88	ChemAxon
logS	-6	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	14	ChemAxon
Refractivity	198.06 m³·mol⁻¹	ChemAxon
Polarizability	69.4 Å³	ChemAxon
Number of Rings	6	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	splash10-0006-0010109000-c64211442cf6d3a30a03	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-2110904000-fcbda89ead6451eee70a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-9663200000-2b22340906a1d850d726	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-0000009000-d8faa2dc7af8c221460a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-2000109000-502635580ac8f9cb4c98	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9000300000-db22ec1fa51771564707	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-0001009000-af5760c5b1eceb2b6c8a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0007-0013039000-b05bdb4ff5e239ebfff9	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00or-9867304000-a9f0acb5611d87acd728	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-0000009000-a91346e0ab3cac127ae5	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-1000009000-ee9763ba8e06bd5c2895	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014l-1000109000-3eaf4fdf0c995b0590df	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
2474.0	Log mg/kg	[1400:4400]	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
592	Marine Propulsion Or Steering	Marine, shipping & aquaculture	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	Sarcoplasmic/endoplasmic reticulum calcium ATPase 2	P11507	Rattus norvegicus	Predicted (SEA)	0.622794
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	342.926
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	488.115
Click to view 3D structure	Glutamyl endopeptidase	P0C1U8	Staphylococcus aureus	Predicted (SEA)	37.9904
Click to view 3D structure	Carboxylesterase	B3TNN2	Loxostege sticticalis	Predicted (SEA)	0.622794
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P08172	Humans	Predicted (SEA)	730.07
Click to view 3D structure	Acetylcholinesterase	P22303	Humans	Predicted (SEA)	963.073
Click to view 3D structure	5-hydroxytryptamine receptor 6	P50406	Humans	Predicted (SEA)	969.768
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P11229	Humans	Predicted (SEA)	834.933
Click to view 3D structure	Muscarinic acetylcholine receptor M3	P20309	Humans	Predicted (SEA)	655.49
Click to view 3D structure	Probable periplasmic serine endoprotease DegP-like	P18584	Chlamydia trachomatis	Predicted (SEA)	47.7994
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	3681.18
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	781.139
Click to view 3D structure	Voltage-gated potassium channel KCNC1	P25122	Rattus norvegicus	Predicted (SEA)	8.25202
Click to view 3D structure	Sodium-dependent noradrenaline transporter	P23975	Humans	Predicted (SEA)	1032.75
Click to view 3D structure	Estrogen receptor beta	Q92731	Humans	Predicted (SEA)	397.265
Click to view 3D structure	72 kDa type IV collagenase	P08253	Humans	Predicted (SEA)	1201.14
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	2056.15
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	1035.63
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P10980	Rattus norvegicus	Predicted (SEA)	191.12
Click to view 3D structure	Muscarinic acetylcholine receptor M4	P08173	Humans	Predicted (SEA)	932.4
Click to view 3D structure	Nuclear receptor ROR-gamma	P51449	Humans	Predicted (SEA)	235.805
Click to view 3D structure	Cholinesterase	P06276	Humans	Predicted (SEA)	904.686
Click to view 3D structure	Matrix metalloproteinase-9	P14780	Humans	Predicted (SEA)	1158.94
Click to view 3D structure	Collagenase 3	P45452	Humans	Predicted (SEA)	1139.95