Phosphorous acid, 2-ethylhexyl diphenyl ester (CED0185806)

Record Information

Version

1.0

Creation Date

2016-05-19 03:21:55 UTC

Update Date

2026-08-20 06:28:23 UTC

Accession Number

CHEM010401

Identification

Common Name

Phosphorous acid, 2-ethylhexyl diphenyl ester

Class

Small Molecule

Description

Phosphorous acid, 2-ethylhexyl diphenyl ester is an organic compound with the formula C20H27O3P and an average molecular weight of 346.41 g/mol. Phosphorous acid, 2-ethylhexyl diphenyl ester belongs to the phenoxy compounds, a subclass of benzene and substituted derivatives within the organic compounds. In industrial applications, this compound serves as a heat stabilizer, an antioxidant, and a chelating agent. It has been identified in eight recorded sources, including drinking water and water supply systems. Within the building and construction sector, it is found in fencing as well as stairs and ramps. Additionally, it is associated with electrical and electronic equipment, specifically in antennas, relays, power cables, emergency protective devices, and radio transmission systems. The recorded exposure route for this substance is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₀H₂₇O₃P

Average Molecular Mass

346.407 g/mol

Monoisotopic Mass

346.170 g/mol

CAS Registry Number

15647-08-2

IUPAC Name

2-ethylhexyl diphenyl phosphite

Traditional Name

2-ethylhexyl diphenyl phosphite

SMILES

CCCCC(CC)COP(OC1=CC=CC=C1)OC1=CC=CC=C1

InChI Identifier

InChI=1S/C20H27O3P/c1-3-5-12-18(4-2)17-21-24(22-19-13-8-6-9-14-19)23-20-15-10-7-11-16-20/h6-11,13-16,18H,3-5,12,17H2,1-2H3

InChI Key

XKZGIJICHCVXFV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenoxy compounds. These are aromatic compounds contaning a phenoxy group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenoxy compounds

Direct Parent

Phenoxy compounds

Alternative Parents

Substituents

Phenoxy compound
Organic phosphite
Organic oxygen compound
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	0.00016 g/L	ALOGPS
logP	6.52	ALOGPS
logP	7.07	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	27.69 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	99.68 m³·mol⁻¹	ChemAxon
Polarizability	38.64 Å³	ChemAxon
Number of Rings	2	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	splash10-01ot-1928000000-578591284df8cdf77403	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-5900000000-932a5810c8dbeebf174a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-052f-9000000000-a35230cdc6c5ad1d326a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000t-0069000000-c719e91eb8456ea1e4fa	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-6091000000-586a8d68ddd5df8cbfd2	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9000000000-96fb4878d3dd86f1857b	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
2397.0	Log mg/kg	[1300:4300]	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
496	Fencing	Building & Construction	Not Available
500	Stairs And Ramps	Building & Construction	Not Available
506	Antennas	Electrical & Electronic Equipment	Not Available
520	Emergency Protective Devices	Electrical & Electronic Equipment	Not Available
529	Power Cables	Electrical & Electronic Equipment	Not Available
530	Radio Transmission Systems	Electrical & Electronic Equipment	Not Available
531	Relays	Electrical & Electronic Equipment	Not Available
578	Making Cigars	Industrial manufacturing & chemical processing	Not Available
589	Life Buoys	Marine, shipping & aquaculture	Not Available
630	Toys	Recreation & sports surfaces	Not Available
650	Purses Luggage Hand Bags	Textiles, leather & furnishings	Not Available
653	Sewing	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	Interstitial collagenase	P03956	Humans	Predicted (SEA)	651.52
Click to view 3D structure	Peptide deformylase	Q9JN24	Escherichia coli	Predicted (SEA)	14.5578
Click to view 3D structure	Polyunsaturated fatty acid 5-lipoxygenase	P09917	Humans	Predicted (SEA)	362.31
Click to view 3D structure	UDP-3-O-acyl-N-acetylglucosamine deacetylase	O67648	Aquifex aeolicus (strain VF5)	Predicted (SEA)	122.145
Click to view 3D structure	Prostaglandin E synthase	O14684	Humans	Predicted (SEA)	231.29
Click to view 3D structure	Peroxisome proliferator-activated receptor gamma	P37231	Humans	Predicted (SEA)	991.098
Click to view 3D structure	Cathepsin K	P43235	Humans	Predicted (SEA)	577.486
Click to view 3D structure	Collagenase 3	P45452	Humans	Predicted (SEA)	1213.12
Click to view 3D structure	15-cis-phytoene desaturase	P26294	Synechococcus elongatus (strain PCC 7942) (Anacystis nidulans R2)	Predicted (SEA)	147.057
Click to view 3D structure	Alkaline ceramidase 2	Q5QJU3	Humans	Predicted (SEA)	108.755
Click to view 3D structure	Procathepsin L	P07711	Humans	Predicted (SEA)	887.793
Click to view 3D structure	Cytochrome P450 2C19	P33261	Humans	Predicted (SEA)	4438.73
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	4269.64
Click to view 3D structure	Phospholipase C	P09598	Bacillus cereus	Predicted (SEA)	46.7095
Click to view 3D structure	Macrophage metalloelastase	P39900	Humans	Predicted (SEA)	1253.53
Click to view 3D structure	Aromatase	P11511	Humans	Predicted (SEA)	505.319
Click to view 3D structure	Neutrophil collagenase	P22894	Humans	Predicted (SEA)	1376.76
Click to view 3D structure	Prostaglandin G/H synthase 1	P05979	Ovis aries	Predicted (SEA)	901.728
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	2605.22
Click to view 3D structure	Diacylglycerol acyltransferase/mycolyltransferase Ag85C	P9WQN9	Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)	Predicted (SEA)	20.0851
Click to view 3D structure	Acidic phospholipase A2 CM-I	P00602	Naja mossambica	Predicted (SEA)	105.252
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	1587.73
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P19327	Rattus norvegicus	Predicted (SEA)	3256.2
Click to view 3D structure	Ceramide transfer protein	Q9Y5P4	Humans	Predicted (SEA)	127.595
Click to view 3D structure	Prostaglandin G/H synthase 2	P35354	Humans	Predicted (SEA)	1980.87