Phenol, 4-nonyl-, phosphite (3:1) (CED0188680)

Record Information

Version

1.0

Creation Date

2016-05-19 03:43:08 UTC

Update Date

2026-08-22 14:50:29 UTC

Accession Number

CHEM011687

Identification

Common Name

Phenol, 4-nonyl-, phosphite (3:1)

Class

Small Molecule

Description

Phenol, 4-nonyl-, phosphite (3:1) belongs to the phenoxy compounds, a subclass of benzene and substituted derivatives within the organic compounds. This benzenoid compound has the chemical formula C45H69O3P. With an average molecular weight of 689.02 g/mol, Phenol, 4-nonyl-, phosphite (3:1) is a heavy molecule. The compound has been identified in or released from eight recorded sources. Within the category of electrical and electronic equipment, it is found in antennas, discharge lamps, emergency protective devices, power cables, and radio transmission systems. It is also recorded in drinking water and water supply systems. In the building and construction sector, it is associated with ceilings, and in the area of food, food processing, and cookware, it is linked to processing meats. The recorded exposure route for this substance is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Tris(nonylphenyl)phosphite	MeSH

Chemical Formula

C₄₅H₆₉O₃P

Average Molecular Mass

689.018 g/mol

Monoisotopic Mass

688.498 g/mol

CAS Registry Number

3050-88-2

IUPAC Name

tris(2-nonylphenyl) phosphite

Traditional Name

tris(2-nonylphenyl) phosphite

SMILES

CCCCCCCCCC1=CC=CC=C1OP(OC1=CC=CC=C1CCCCCCCCC)OC1=CC=CC=C1CCCCCCCCC

InChI Identifier

InChI=1S/C45H69O3P/c1-4-7-10-13-16-19-22-31-40-34-25-28-37-43(40)46-49(47-44-38-29-26-35-41(44)32-23-20-17-14-11-8-5-2)48-45-39-30-27-36-42(45)33-24-21-18-15-12-9-6-3/h25-30,34-39H,4-24,31-33H2,1-3H3

InChI Key

WGKLOLBTFWFKOD-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	2.8e-06 g/L	ALOGPS
logP	11.02	ALOGPS
logP	16.86	ChemAxon
logS	-8.4	ALOGPS
pKa (Strongest Basic)	-1.9	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	30	ChemAxon
Refractivity	212.86 m³·mol⁻¹	ChemAxon
Polarizability	86.18 Å³	ChemAxon
Number of Rings	3	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	splash10-000i-0030409000-a7f25e7c3ff6537aa9b6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0ufr-5690225000-5212cadab406fd55f425	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0imi-9880123000-6db4cb8ba88fcbf8452b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00n0-0010902000-2dc815ac56cf6a9c85ec	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00ku-0940604000-345029e806e5c2b9518a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00lr-0090100000-fa003031d0dd1a9b0cb0	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
5672.0	Log mg/kg	[3200:10000]	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
495	Ceilings	Building & Construction	Not Available
506	Antennas	Electrical & Electronic Equipment	Not Available
514	Discharge Lamps	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
552	Processing Meats	Food, food processing & cookware	Not Available
581	Paper Making Machines	Industrial manufacturing & chemical processing	Not Available
616	Face Mask Cosmetics	Personal care & cosmetics	Not Available
624	Merry Go Rounds	Recreation & sports surfaces	Not Available
630	Toys	Recreation & sports surfaces	Not Available
635	Buttons	Textiles, leather & furnishings	Not Available
638	Decorating Textiles	Textiles, leather & furnishings	Not Available
643	Headwear	Textiles, leather & furnishings	Not Available
652	Ropes	Textiles, leather & furnishings	Not Available
659	Transfer Printing	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 3	Q64518	Mus musculus	Predicted (SEA)	4.82665
Click to view 3D structure	1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1	P08487	Bos taurus	Predicted (SEA)	2.10193
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P08172	Humans	Predicted (SEA)	65.7047
Click to view 3D structure	Acetylcholinesterase	P22303	Humans	Predicted (SEA)	192.91
Click to view 3D structure	Polyunsaturated fatty acid 5-lipoxygenase	P09917	Humans	Predicted (SEA)	60.7224
Click to view 3D structure	Cholinesterase	P06276	Humans	Predicted (SEA)	112.881
Click to view 3D structure	Acetylcholinesterase	O42275	Electrophorus electricus	Predicted (SEA)	139.039
Click to view 3D structure	Muscarinic acetylcholine receptor M3	Q8VH26	Cavia porcellus	Predicted (SEA)	12.0666
Click to view 3D structure	Sodium-dependent serotonin transporter	P31645	Humans	Predicted (SEA)	315.523
Click to view 3D structure	Sodium-dependent dopamine transporter	Q01959	Humans	Predicted (SEA)	281.736
Click to view 3D structure	Troponin C, slow skeletal and cardiac muscles	P63316	Humans	Predicted (SEA)	5.91654
Click to view 3D structure	Diacylglycerol acyltransferase/mycolyltransferase Ag85C	P9WQN9	Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)	Predicted (SEA)	2.25763
Click to view 3D structure	DNA-directed DNA/RNA polymerase mu	Q9NP87	Humans	Predicted (SEA)	3.65891
Click to view 3D structure	DNA nucleotidylexotransferase	P06526	Bos taurus	Predicted (SEA)	3.65891
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P11229	Humans	Predicted (SEA)	256.825
Click to view 3D structure	Muscarinic acetylcholine receptor M3	P20309	Humans	Predicted (SEA)	215.954
Click to view 3D structure	Alpha-2A adrenergic receptor	P08913	Humans	Predicted (SEA)	424.045
Click to view 3D structure	Sodium-dependent noradrenaline transporter	P23975	Humans	Predicted (SEA)	381.15
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	758.329
Click to view 3D structure	DNA polymerase iota	Q6R3M4	Mus musculus	Predicted (SEA)	6.46149
Click to view 3D structure	Prostaglandin G/H synthase 2	P35354	Humans	Predicted (SEA)	224.906
Click to view 3D structure	Substance-K receptor	P21452	Humans	Predicted (SEA)	303.067
Click to view 3D structure	UDP-3-O-acyl-N-acetylglucosamine deacetylase	O67648	Aquifex aeolicus (strain VF5)	Predicted (SEA)	56.4407
Click to view 3D structure	Adenosine receptor A3	P0DMS8	Humans	Predicted (SEA)	375.155
Click to view 3D structure	Acetylcholinesterase	P37136	Rattus norvegicus	Predicted (SEA)	159.28