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Showing metabocard for Triton X 100 (HMDB0038380)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:41:27 UTC
Update Date2019-07-23 06:26:28 UTC
HMDB IDHMDB0038380
Secondary Accession Numbers
  • HMDB38380
Metabolite Identification
Common NameTriton X 100
DescriptionTriton X 100 is listed in the EAFUS Food Additive Database (Jan. 2001) but with no reported uses.Triton X-100 (C14H22O(C2H4O)n) is a nonionic surfactant which has a hydrophilic polyethylene oxide group (on average it has 9.5 ethylene oxide units) and a hydrocarbon lipophilic or hydrophobic group. The hydrocarbon group is a 4-(1,1,3,3-tetramethylbutyl)-phenyl group. (Wikipedia).
Structure
Data?1563863188
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-((1,1,3,3-Tetramethylbutyl)phenoxy)ethanolHMDB
2-(4-(1,1,3,3-Tetramethylbutyl)phenoxy)ethanolHMDB
2-(p-(1,1,3,3-Tetramethylbutyl)phenoxy)ethanolHMDB
4-(1,1,3,3-Tetramethylbutyl)phenol, ethoxylatedHMDB
4-(1,1,3,3-Tetramethylbutyl)phenyl hydroxypoly(oxyethylene)HMDB
4-Tert-octylphenyl peg etherHMDB
Antarox a-200HMDB
Ethoxylated p-tert-octylphenolHMDB
Hydrol SWHMDB
Octoxynol 5HMDB
Octylphenoxy-ethanolHMDB
OctylphenoxypolyethoxyethanolHMDB
Polyethylene glycol mono(4-octylphenyl) etherHMDB
Polyethylene glycol mono(4-tert-octylphenyl) etherHMDB
Polyethylene glycol mono(octylphenyl) etherHMDB
Polyethylene glycol mono(p-tert-octylphenyl) etherHMDB
Polyethylene glycol monoether with p-tert-octylphenylHMDB
Polyethylene glycol octylphenol etherHMDB
Polyethylene glycol p-1,1,3,3-tetramethylbutylphenyl etherHMDB
Polyethylene glycol p-tert-octylphenyl etherHMDB
Polyethylene glycol tert-octylphenyl etherHMDB
Polyethyleneglycol 4-(tert-octyl)phenyl etherHMDB
Polyoxyethylene 4-(1,1,3,3-tetramethylbutyl)phenyl etherHMDB
Polyoxyethylene octyl phenyl etherHMDB
Polyoxysthylene mono(octylphenyl) etherHMDB
PreceptinHMDB
Texofor FP 300HMDB
Chemical FormulaC24H42O2
Average Molecular Weight362.5891
Monoisotopic Molecular Weight362.318480588
IUPAC Name10-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]decan-1-ol
Traditional Name10-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]decan-1-ol
CAS Registry Number9002-93-1
SMILES
CC(C)(C)CC(C)(C)C1=CC=C(OCCCCCCCCCCO)C=C1
InChI Identifier
InChI=1S/C24H42O2/c1-23(2,3)20-24(4,5)21-14-16-22(17-15-21)26-19-13-11-9-7-6-8-10-12-18-25/h14-17,25H,6-13,18-20H2,1-5H3
InChI KeyYHBHQYRDAVETGQ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohols
Direct ParentFatty alcohols
Alternative Parents
Substituents
  • Phenylpropane
  • Fatty alcohol
  • Phenoxy compound
  • Phenol ether
  • Alkyl aryl ether
  • Benzenoid
  • Monocyclic benzene moiety
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility4.3e-05 g/LALOGPS
logP7.95ALOGPS
logP7.39ChemAxon
logS-6.9ALOGPS
pKa (Strongest Acidic)16.84ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.46 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity112.82 m³·mol⁻¹ChemAxon
Polarizability47.32 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-052f-7975000000-518697415211b9cfbe61Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00y0-8954500000-b56aef0e81cf05ca791bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03dj-0219000000-7b5d31de8f34ad114bf5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0btj-3789000000-85e6ec92d79de80e2903Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0bt9-7920000000-0852181b7220d78408beSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0039000000-a41b4a4605171d74f61bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0196000000-c32f48ee3bae9bbf4516Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4r-1950000000-df316ded26e3e05735deSpectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB017723
KNApSAcK IDNot Available
Chemspider ID30777247
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752352
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Epstein E, Baginski ES, Zak B: Detergent altered alkaline phosphatase patterns of liver disease. Ann Clin Lab Sci. 1978 Jan-Feb;8(1):34-41. [PubMed:623428 ]
  2. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  3. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  4. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  5. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  6. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  7. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.