Poly(oxy-1,2-ethanediyl), .alpha.-(4-nonylphenyl)-.omega.-hydroxy- (CHEM011336)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:37:06 UTC
Update Date2016-10-28 10:02:59 UTC
Accession NumberCHEM011336
Identification
Common NamePoly(oxy-1,2-ethanediyl), .alpha.-(4-nonylphenyl)-.omega.-hydroxy-
ClassSmall Molecule
DescriptionA tergitol polymer consisting of nonylbenzene with a nine-membered poly(ethylene glycol) moiety attached at position 4.
Contaminant Sources
  • Cosmetic Chemicals
  • HMDB Contaminants - Urine
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
26-(Nonylphenoxy)-3,6,9,12,15,18,21,24-octaoxahexacosan-1-olChEBI
Nonaethylene glycol mono(nonylphenyl) etherChEBI
Nonaethylene glycol nonylphenyl etherChEBI
Nonoxynol 9ChEBI
Nonylphenol octa(oxyethylene) ethanolChEBI
p-Nonylphenyl polyethylene glycol etherChEBI
PEG-9 nonyl phenyl etherChEBI
Polyoxyethylene (9) nonyl phenyl etherChEBI
Tergitol NP9ChEBI
N-9HMDB
Advantage-SHMDB
Nonoxinol mertz brandHMDB
NonylphenoxypolyethoxyethanolHMDB
NonylphenoxypolyethoxyethanolsHMDB
Oval, patentexHMDB
Advantage SHMDB
Emulgen 911HMDB
Mertz brand OF nonoxinolHMDB
NonoxinolsHMDB
Delfen creamHMDB
Emulgin 913HMDB
NonoxinolHMDB
NonoxynolHMDB
Nonoxynol, 1(4)-sulfate, sodium saltHMDB
Nonoxynol, 4-sulfate, ammonium saltHMDB
NonoxynolsHMDB
Patentex ovalHMDB
Delfen creamsHMDB
Nonoxynol-9MeSH
Chemical FormulaC33H60O10
Average Molecular Mass616.824 g/mol
Monoisotopic Mass616.419 g/mol
CAS Registry Number26027-38-3
IUPAC Name26-(4-nonylphenoxy)-3,6,9,12,15,18,21,24-octaoxahexacosan-1-ol
Traditional Name26-(4-nonylphenoxy)-3,6,9,12,15,18,21,24-octaoxahexacosan-1-ol
SMILESCCCCCCCCCC1=CC=C(OCCOCCOCCOCCOCCOCCOCCOCCOCCO)C=C1
InChI IdentifierInChI=1S/C33H60O10/c1-2-3-4-5-6-7-8-9-32-10-12-33(13-11-32)43-31-30-42-29-28-41-27-26-40-25-24-39-23-22-38-21-20-37-19-18-36-17-16-35-15-14-34/h10-13,34H,2-9,14-31H2,1H3
InChI KeyFBWNMEQMRUMQSO-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as polyethylene glycols. These are oligomers or polymers of ethylene oxide, with the general formula (C2H4O)n (with n>=3).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassEthers
Direct ParentPolyethylene glycols
Alternative Parents
Substituents
  • Polyethylene glycol
  • Phenoxy compound
  • Phenol ether
  • Alkyl aryl ether
  • Benzenoid
  • Monocyclic benzene moiety
  • Hydrocarbon derivative
  • Primary alcohol
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.00021 g/LALOGPS
logP3.49ALOGPS
logP4.82ChemAxon
logS-6.5ALOGPS
pKa (Strongest Acidic)15.12ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area103.3 ŲChemAxon
Rotatable Bond Count35ChemAxon
Refractivity169.01 m³·mol⁻¹ChemAxon
Polarizability77.07 ųChemAxon
Number of Rings1ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-004l-2297650000-f45e05e61aae9a285a24Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0fkc-2489841000-5b7e2364df078f967054Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS ("Nonoxynol-9,1TMS,#1" TMS) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-1175229000-2ab5c9bbb0e11c4ebde9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fdk-3298361000-5c78baa66fa61b58b1bbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-5292130000-9efad90b08486f00b156Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-2396237000-a78293555df13a376ba6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-1191000000-75f15700fe3ea4c82581Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-2390000000-0e28041c7320a24d5594Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014j-9212025000-b23db3ab5c67685d3077Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0292-9100112000-2986b11d5943bb4b30a5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-9200000000-eb029ba675072da81535Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0cdi-9731021000-2f53a95d63aedc4ae390Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0bt9-9322231000-004f747cb905ac9a2fdbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-07be-7940000000-ef6989aa23af8f4fe29bSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDDB06804
HMDB IDHMDB0015680
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNonoxynol-9
Chemspider ID65319
ChEBI ID53775
PubChem Compound ID72385
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Iyer V, Poddar SS: Update on nonoxynol-9 as vaginal spermicide. Eur J Contracept Reprod Health Care. 2008 Dec;13(4):339-50. doi: 10.1080/13625180802263515.