2-(2-(4-Nonylphenoxy)ethoxy)acetic acid (NPE2C) (CED0179498)

Record Information

Version

1.0

Creation Date

2016-06-03 11:26:41 UTC

Update Date

2026-08-20 04:14:08 UTC

Accession Number

CHEM043923

Identification

Common Name

2-(2-(4-Nonylphenoxy)ethoxy)acetic acid (NPE2C)

Class

Small Molecule

Description

2-(2-(4-Nonylphenoxy)ethoxy)acetic acid (NPE2C) belongs to the phenol ethers, a class of benzenoids within the organic compounds. This compound has the formula C19H30O4 and an average molecular weight of 322.44 g/mol. It has been found in or released from two recorded sources: drinking water (specifically drinking water and water supply) and electrical and electronic equipment, such as gas filled discharge tubes with solid cathode. The recorded exposure route for this substance is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-[2-(4-Nonylphenoxy)ethoxy]acetate	Generator
2-(2-(4-Nonylphenoxy)ethoxy)acetate	Generator

Chemical Formula

C₁₉H₃₀O₄

Average Molecular Mass

322.445 g/mol

Monoisotopic Mass

322.214 g/mol

CAS Registry Number

106807-78-7

IUPAC Name

2-[2-(4-nonylphenoxy)ethoxy]acetic acid

Traditional Name

[2-(4-nonylphenoxy)ethoxy]acetic acid

SMILES

CCCCCCCCCC1=CC=C(OCCOCC(O)=O)C=C1

InChI Identifier

InChI=1S/C19H30O4/c1-2-3-4-5-6-7-8-9-17-10-12-18(13-11-17)23-15-14-22-16-19(20)21/h10-13H,2-9,14-16H2,1H3,(H,20,21)

InChI Key

RAQHOBRSMPMJIP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol ethers

Sub Class

Not Available

Direct Parent

Phenol ethers

Alternative Parents

Substituents

Phenoxy compound
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	0.00066 g/L	ALOGPS
logP	5.88	ALOGPS
logP	5.32	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	3.71	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	91.5 m³·mol⁻¹	ChemAxon
Polarizability	39.34 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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	splash10-00di-2139000000-5b55d702c9a3d43e4175	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0pi0-9574000000-6afea4e54c84b07441a8	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0r6u-9520000000-a7d8b04b36b4b7e4537e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-0049000000-c04f29291a5ad7e793fb	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-0092000000-e4485b6e381385bfb374	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-4690000000-b4d9d2b6931b21294740	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
2411.0	Log mg/kg	[1400:4300]	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
511	Conductors Or Conductive Bodies Characterised By The Conductive Materials	Electrical & Electronic Equipment	Not Available
523	Gas Filled Discharge Tubes With Solid Cathode	Electrical & Electronic Equipment	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	UDP-3-O-acyl-N-acetylglucosamine deacetylase	O67648	Aquifex aeolicus (strain VF5)	Predicted (SEA)	0.778492
Click to view 3D structure	Sarcoplasmic/endoplasmic reticulum calcium ATPase 3	Q64518	Mus musculus	Predicted (SEA)	1.08989
Click to view 3D structure	Fatty-acid amide hydrolase 1	P97612	Rattus norvegicus	Predicted (SEA)	12.3002
Click to view 3D structure	Cytosolic phospholipase A2 beta	P0C869	Humans	Predicted (SEA)	0.778492
Click to view 3D structure	Troponin C, slow skeletal and cardiac muscles	P63316	Humans	Predicted (SEA)	1.55698
Click to view 3D structure	Adenosine receptor A3	P0DMS8	Humans	Predicted (SEA)	72.4776
Click to view 3D structure	Estrogen receptor	P03372	Humans	Predicted (SEA)	37.4455
Click to view 3D structure	Trehalose-phosphatase	A8NS89	Brugia malayi	Predicted (SEA)	0.700643
Click to view 3D structure	Sphingosine 1-phosphate receptor 1	P21453	Humans	Predicted (SEA)	18.8395
Click to view 3D structure	Sphingosine 1-phosphate receptor 3	Q99500	Humans	Predicted (SEA)	14.1686
Click to view 3D structure	Sodium-dependent dopamine transporter	Q01959	Humans	Predicted (SEA)	91.3171
Click to view 3D structure	Sphingosine 1-phosphate receptor 4	O95977	Humans	Predicted (SEA)	9.10836
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	25.0674
Click to view 3D structure	Cytosolic phospholipase A2	P47712	Humans	Predicted (SEA)	1.47914
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 3	Q8K424	Mus musculus	Predicted (SEA)	13.3122
Click to view 3D structure	Sodium-dependent serotonin transporter	P31645	Humans	Predicted (SEA)	159.124
Click to view 3D structure	Alpha-2A adrenergic receptor	P08913	Humans	Predicted (SEA)	107.665
Click to view 3D structure	Substance-K receptor	P21452	Humans	Predicted (SEA)	83.143
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	48.1108
Click to view 3D structure	Cytochrome P450 2C19	P33261	Humans	Predicted (SEA)	219.379
Click to view 3D structure	Peroxisome proliferator-activated receptor gamma	P37231	Humans	Predicted (SEA)	65.6269
Click to view 3D structure	Sphingosine 1-phosphate receptor 2	O95136	Humans	Predicted (SEA)	8.64126
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	248.573
Click to view 3D structure	Sphingosine 1-phosphate receptor 5	Q9H228	Humans	Predicted (SEA)	19.6959
Click to view 3D structure	Prostaglandin E synthase	O14684	Humans	Predicted (SEA)	9.88685