ContaminantDB: 4-nonylphenol mono-ethoxylate (NPE1O group)

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 11:25:03 UTC

Update Date

2016-11-09 01:23:00 UTC

Accession Number

CHEM043900

Identification

Common Name

4-nonylphenol mono-ethoxylate (NPE1O group)

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Nonoxynol 4	Kegg
Nonoxynol 15	Kegg
Nonoxynol 30	Kegg
p-Nonylphenyl polyethylene glycol ether	Kegg
Nonoxynol 10	Kegg
Delfen	Kegg
Nonoxinol mertz brand	MeSH
Nonylphenoxypolyethoxyethanols	MeSH
Advantage S	MeSH
Emulgin 913	MeSH
Nonoxinols	MeSH
Nonoxynol, 1(4)-sulfate, sodium salt	MeSH
Nonoxynol, 4-sulfate, ammonium salt	MeSH
Nonoxynol-9	MeSH
Nonoxynols	MeSH
Patentex oval	MeSH
Emulgen 911	MeSH
Mertz brand OF nonoxinol	MeSH
Delfen cream	MeSH
Oval, patentex	MeSH
Nonoxinol	MeSH
Advantage-S	MeSH
Nonylphenoxypolyethoxyethanol	MeSH
Delfen creams	MeSH
Nonoxynol	MeSH
Nonoxynol 9	MeSH

Chemical Formula

C₁₇H₂₈O₂

Average Molecular Mass

264.409 g/mol

Monoisotopic Mass

264.209 g/mol

CAS Registry Number

104-35-8

IUPAC Name

2-(4-nonylphenoxy)ethan-1-ol

Traditional Name

nonoxynol

SMILES

CCCCCCCCCC1=CC=C(OCCO)C=C1

InChI Identifier

InChI=1S/C17H28O2/c1-2-3-4-5-6-7-8-9-16-10-12-17(13-11-16)19-15-14-18/h10-13,18H,2-9,14-15H2,1H3

InChI Key

KUXGUCNZFCVULO-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
Ether
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
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

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

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	0.00089 g/L	ALOGPS
logP	5.65	ALOGPS
logP	5.2	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	15.1	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.46 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	80.66 m³·mol⁻¹	ChemAxon
Polarizability	33.99 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	0	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	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4r-9320000000-fcf1b8a9c5ad1198a9f7	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-1090000000-d398715cbe3857b30bab	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kb-9460000000-84dd60d2fa32a4bf805f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9510000000-e6d31121cfdb4520761e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0090000000-23a8d597c5d88ec77cec	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0090000000-c7b5b565ad6feb28b895	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014l-3980000000-b6d4eb2d5b6f9edc6a7d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-2090000000-6fe5d9e2a2913b7ea9ba	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-066s-9420000000-5e46c7c4a33bea829366	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-053u-9200000000-5be1ecc71dd35253b39d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-02t9-0190000000-f1f56c22293d332a6623	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-2190000000-4679461f726be2a52ea5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-044i-0900000000-e9d3237a3f3a78bd4017	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0244952

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

7414

ChEBI ID

Not Available

PubChem Compound ID

Not Available

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

4-nonylphenol mono-ethoxylate (NPE1O group) (CHEM043900)

Structure for CHEM043900: 4-nonylphenol mono-ethoxylate (NPE1O group)