Record Information
Version1.0
Creation Date2016-05-19 04:46:01 UTC
Update Date2016-11-09 01:15:10 UTC
Accession NumberCHEM015210
Identification
Common NameTributyl(tetradecyl)phosphanium; chloride
ClassSmall Molecule
Description
Contaminant Sources
  • HPV EPA Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
SynonymsNot Available
Chemical FormulaC26H56ClP
Average Molecular Mass435.160 g/mol
Monoisotopic Mass434.381 g/mol
CAS Registry Number81741-28-8
IUPAC Nametributyl(tetradecyl)phosphanium chloride
Traditional Nametributyl(tetradecyl)phosphanium chloride
SMILES[Cl-].CCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC
InChI IdentifierInChI=1S/C26H56P.ClH/c1-5-9-13-14-15-16-17-18-19-20-21-22-26-27(23-10-6-2,24-11-7-3)25-12-8-4;/h5-26H2,1-4H3;1H/q+1;/p-1
InChI KeyAKUNSPZHHSNFFX-UHFFFAOYSA-M
Chemical Taxonomy
Description belongs to the class of organic compounds known as tetraalkylphosphonium compounds. These are organophosphorus compounds that contain a tetravalent phosphorus atom substituted to four alkyl chains.
KingdomOrganic compounds
Super ClassOrganophosphorus compounds
ClassTetraalkylphosphonium compounds
Sub ClassNot Available
Direct ParentTetraalkylphosphonium compounds
Alternative Parents
Substituents
  • Tetraalkylphosphonium compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organic chloride salt
  • Organic salt
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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 Solubility3.3e-06 g/LALOGPS
logP8.17ALOGPS
logP10.02ChemAxon
logS-8.1ALOGPS
Physiological Charge1ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count22ChemAxon
Refractivity129.1 m³·mol⁻¹ChemAxon
Polarizability55.9 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0034900000-21e747987f5c7c77c51dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05n0-2098200000-43fda54577c5c5308bceSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9658000000-adc0ab328c5e44ec97a2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0010900000-3de28ddab28c924bb100Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0191400000-6874acdbee06ee2de093Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-4892000000-e9605366ca34bb4e1818Spectrum
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 IDNot Available
HMDB IDNot Available
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 IDNot Available
ChEBI IDNot Available
PubChem Compound ID9889168
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available