4-nonylphenol mono-ethoxylate (NPE1O group) (CED0168633)

Record Information
Version1.0
Creation Date2016-06-03 11:25:03 UTC
Update Date2026-08-19 22:08:54 UTC
Accession NumberCHEM043900
Identification
Common Name4-nonylphenol mono-ethoxylate (NPE1O group)
ClassSmall Molecule
Description
4-nonylphenol mono-ethoxylate (NPE1O group) belongs to the phenol ethers, a class of benzenoids within the organic compounds. This compound has the chemical formula C17H28O2 and an average molecular weight of 264.41 g/mol. The substance is found in or released from 17 recorded sources. Within the category of electrical and electronic equipment, it is associated with antennas, conductors or conductive bodies characterised by the conductive materials, cores yokes or armatures, electrodes, and electrically stimulated smoking devices, among four other sources. It is also found in household cleaning and consumer products, specifically within soap detergents, bleaching agents, perfumes within detergents and soaps, and non electric simulated smoking devices. Additionally, it is present in food, food processing and cookware, including food preservation, food contact materials, and the preparation of wort. The compound is also found in drinking water and water supply. Recorded exposure routes for this chemical include oral, inhalation, and touch.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
Nonoxynol 4Kegg
Nonoxynol 15Kegg
Nonoxynol 30Kegg
p-Nonylphenyl polyethylene glycol etherKegg
Nonoxynol 10Kegg
DelfenKegg
Nonoxinol mertz brandMeSH
NonylphenoxypolyethoxyethanolsMeSH
Advantage SMeSH
Emulgin 913MeSH
NonoxinolsMeSH
Nonoxynol, 1(4)-sulfate, sodium saltMeSH
Nonoxynol, 4-sulfate, ammonium saltMeSH
Nonoxynol-9MeSH
NonoxynolsMeSH
Patentex ovalMeSH
Emulgen 911MeSH
Mertz brand OF nonoxinolMeSH
Delfen creamMeSH
Oval, patentexMeSH
NonoxinolMeSH
Advantage-SMeSH
NonylphenoxypolyethoxyethanolMeSH
Delfen creamsMeSH
NonoxynolMeSH
Nonoxynol 9MeSH
Chemical FormulaC17H28O2
Average Molecular Mass264.409 g/mol
Monoisotopic Mass264.209 g/mol
CAS Registry Number104-35-8
IUPAC Name2-(4-nonylphenoxy)ethan-1-ol
Traditional Namenonoxynol
SMILESCCCCCCCCCC1=CC=C(OCCO)C=C1
InChI IdentifierInChI=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 KeyKUXGUCNZFCVULO-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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol ethers
Sub ClassNot Available
Direct ParentPhenol 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 FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.00089 g/LALOGPS
logP5.65ALOGPS
logP5.2ChemAxon
logS-5.5ALOGPS
pKa (Strongest Acidic)15.1ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.46 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity80.66 m³·mol⁻¹ChemAxon
Polarizability33.99 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-0a4r-9320000000-fcf1b8a9c5ad1198a9f7Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-1090000000-d398715cbe3857b30babNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00kb-9460000000-84dd60d2fa32a4bf805fNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4l-9510000000-e6d31121cfdb4520761eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-0090000000-23a8d597c5d88ec77cecNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-0090000000-c7b5b565ad6feb28b895Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014l-3980000000-b6d4eb2d5b6f9edc6a7dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-2090000000-6fe5d9e2a2913b7ea9baNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-066s-9420000000-5e46c7c4a33bea829366Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-053u-9200000000-5be1ecc71dd35253b39dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-02t9-0190000000-f1f56c22293d332a6623Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-2190000000-4679461f726be2a52ea5Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-044i-0900000000-e9d3237a3f3a78bd4017Not AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
2919.0Log mg/kg[1600:5200]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
10InsecticidesAgriculture & land managementNot Available
115Drinking waterDrinking water & water supplyNot Available
494Food contact materialsFood, food processing & cookwareNot Available
506AntennasElectrical & Electronic EquipmentNot Available
511Conductors Or Conductive Bodies Characterised By The Conductive MaterialsElectrical & Electronic EquipmentNot Available
513Cores Yokes Or ArmaturesElectrical & Electronic EquipmentNot Available
518Electrically Stimulated Smoking DevicesElectrical & Electronic EquipmentNot Available
519ElectrodesElectrical & Electronic EquipmentNot Available
521Fixed Capacitors And Their ManufactureElectrical & Electronic EquipmentNot Available
523Gas Filled Discharge Tubes With Solid CathodeElectrical & Electronic EquipmentNot Available
524Hybrid CapacitorsElectrical & Electronic EquipmentNot Available
538Thin Magnetic FilmsElectrical & Electronic EquipmentNot Available
545Food PreservationFood, food processing & cookwareNot Available
550Preparation Of WortFood, food processing & cookwareNot Available
555Bleaching AgentsHousehold cleaning & consumer productsNot Available
559Non Electric Simulated Smoking DevicesHousehold cleaning & consumer productsNot Available
561Perfumes Within Detergents And SoapsHousehold cleaning & consumer productsNot Available
563Soap DetergentsHousehold cleaning & consumer productsNot Available
579Manufacture Of Iron Or SteelIndustrial manufacturing & chemical processingNot Available
584BuoysMarine, shipping & aquacultureNot Available
596AcaricidesAgriculture & land managementNot Available
597ChemosterilantsAgriculture & land managementNot Available
600Herbicides And AlgicidesAgriculture & land managementNot Available
602MolluscicidesAgriculture & land managementNot Available
603NematocidesAgriculture & land managementNot Available
604Pest AttractantsAgriculture & land managementNot Available
605Pest RepellantsAgriculture & land managementNot Available
606Plant Growth RegulatorsAgriculture & land managementNot Available
607Rodenticides(1)Agriculture & land managementNot Available
608RodenticidesAgriculture & land managementNot Available
609AftershavePersonal care & cosmeticsNot Available
610Aftersun ProductsPersonal care & cosmeticsNot Available
611Anti Perspirants Or Body DeoderantsPersonal care & cosmeticsNot Available
613DepilatoriesPersonal care & cosmeticsNot Available
614Essential Oils Or PerfumesPersonal care & cosmeticsNot Available
615Eye Makeup ProductsPersonal care & cosmeticsNot Available
616Face Mask CosmeticsPersonal care & cosmeticsNot Available
617Lip Care ProductsPersonal care & cosmeticsNot Available
618Lip Makeup ProductsPersonal care & cosmeticsNot Available
619Manicure PedicurePersonal care & cosmeticsNot Available
630ToysRecreation & sports surfacesNot Available
632ApparelTextiles, leather & furnishingsNot Available
638Decorating TextilesTextiles, leather & furnishingsNot Available
639Degreasing LeatherTextiles, leather & furnishingsNot Available
642FootwearTextiles, leather & furnishingsNot Available
655Slide FastenersTextiles, leather & furnishingsNot Available
657Surface Finishing Of LeatherTextiles, leather & furnishingsNot Available
661UmbrellasTextiles, leather & furnishingsNot Available
662Yarns Or ThreadsTextiles, leather & furnishingsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Cytochrome P450 2C9 structureClick to view 3D structureCytochrome P450 2C9P11712HumansPredicted (SEA)171.346
Sphingosine 1-phosphate receptor 1 structureClick to view 3D structureSphingosine 1-phosphate receptor 1P21453HumansPredicted (SEA)14.1686
Sphingosine 1-phosphate receptor 3 structureClick to view 3D structureSphingosine 1-phosphate receptor 3Q99500HumansPredicted (SEA)11.5217
Click to view 3D structureTrehalose-phosphataseA8NS89Brugia malayiPredicted (SEA)0.389246
Substance-K receptor structureClick to view 3D structureSubstance-K receptorP21452HumansPredicted (SEA)44.1405
Sphingosine 1-phosphate receptor 4 structureClick to view 3D structureSphingosine 1-phosphate receptor 4O95977HumansPredicted (SEA)6.46149
Cytochrome P450 2D6 structureClick to view 3D structureCytochrome P450 2D6P10635HumansPredicted (SEA)160.759
Uracil-DNA glycosylase structureClick to view 3D structureUracil-DNA glycosylaseP13051HumansPredicted (SEA)0.467095
Sphingosine-1-phosphate transporter SPNS2 structureClick to view 3D structureSphingosine-1-phosphate transporter SPNS2Q8IVW8HumansPredicted (SEA)0.934191
Click to view 3D structureSphingosine-1-phosphate transporter SPNS2Q91VM4Mus musculusPredicted (SEA)1.47914
Sodium-dependent noradrenaline transporter structureClick to view 3D structureSodium-dependent noradrenaline transporterP23975HumansPredicted (SEA)88.0475
5-hydroxytryptamine receptor 2C structureClick to view 3D structure5-hydroxytryptamine receptor 2CP28335HumansPredicted (SEA)183.646
Sphingosine 1-phosphate receptor 2 structureClick to view 3D structureSphingosine 1-phosphate receptor 2O95136HumansPredicted (SEA)5.68299
Click to view 3D structureSarcoplasmic/endoplasmic reticulum calcium ATPase 3Q64518Mus musculusPredicted (SEA)0.0778492
UDP-3-O-acyl-N-acetylglucosamine deacetylase structureClick to view 3D structureUDP-3-O-acyl-N-acetylglucosamine deacetylaseO67648Aquifex aeolicus (strain VF5)Predicted (SEA)1.32344
Troponin C, slow skeletal and cardiac muscles structureClick to view 3D structureTroponin C, slow skeletal and cardiac musclesP63316HumansPredicted (SEA)0.233548
Cytochrome P450 2C19 structureClick to view 3D structureCytochrome P450 2C19P33261HumansPredicted (SEA)45.5418
Cytochrome P450 1A2 structureClick to view 3D structureCytochrome P450 1A2P05177HumansPredicted (SEA)51.6919
Aromatase structureClick to view 3D structureAromataseP11511HumansPredicted (SEA)11.4438
Click to view 3D structureFatty-acid amide hydrolase 1P97612Rattus norvegicusPredicted (SEA)13.0008
Estrogen receptor structureClick to view 3D structureEstrogen receptorP03372HumansPredicted (SEA)20.63
Alpha-2A adrenergic receptor structureClick to view 3D structureAlpha-2A adrenergic receptorP08913HumansPredicted (SEA)43.4399
Sodium-dependent dopamine transporter structureClick to view 3D structureSodium-dependent dopamine transporterQ01959HumansPredicted (SEA)43.5956
Sodium-dependent serotonin transporter structureClick to view 3D structureSodium-dependent serotonin transporterP31645HumansPredicted (SEA)84.9335
Adenosine receptor A3 structureClick to view 3D structureAdenosine receptor A3P0DMS8HumansPredicted (SEA)62.5129
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0244952
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID7414
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References