Phosphonic acid, [nitrilotris(methylene)]tris-, pentasodium salt (CHEM011007)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:31:26 UTC
Update Date2016-11-09 01:14:18 UTC
Accession NumberCHEM011007
Identification
Common NamePhosphonic acid, [nitrilotris(methylene)]tris-, pentasodium salt
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • HPV EPA Chemicals
  • OECD HPV Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Pentasodium {[(hydrogen phosphonatomethyl)(phosphonatomethyl)amino]methyl}phosphonic acidGenerator
Chemical FormulaC3H7NNa5O9P3
Average Molecular Mass408.957 g/mol
Monoisotopic Mass408.882 g/mol
CAS Registry Number2235-43-0
IUPAC Namepentasodium {[(hydrogen phosphonatomethyl)(phosphonatomethyl)amino]methyl}phosphonate
Traditional Namepentasodium [(hydrogen phosphonatomethyl)(phosphonatomethyl)amino]methylphosphonate
SMILES[Na+].[Na+].[Na+].[Na+].[Na+].OP([O-])(=O)CN(CP([O-])([O-])=O)CP([O-])([O-])=O
InChI IdentifierInChI=1S/C3H12NO9P3.5Na/c5-14(6,7)1-4(2-15(8,9)10)3-16(11,12)13;;;;;/h1-3H2,(H2,5,6,7)(H2,8,9,10)(H2,11,12,13);;;;;/q;5*+1/p-5
InChI KeyOSBMVGFXROCQIZ-UHFFFAOYSA-I
Chemical Taxonomy
Description belongs to the class of organic compounds known as organic phosphonic acids. These are organic compounds containing phosphonic acid.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic phosphonic acids and derivatives
Sub ClassOrganic phosphonic acids
Direct ParentOrganic phosphonic acids
Alternative Parents
Substituents
  • Organophosphonic acid
  • Organic alkali metal salt
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic sodium salt
  • Organic salt
  • Organophosphorus compound
  • Organonitrogen compound
  • 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 Solubility36.4 g/LALOGPS
logP0.12ALOGPS
logP-3.1ChemAxon
logS-1ALOGPS
pKa (Strongest Acidic)1.08ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area189.98 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity46.11 m³·mol⁻¹ChemAxon
Polarizability19.3 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000900000-7c180211bc28bd850995Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000900000-7c180211bc28bd850995Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-0000900000-7c180211bc28bd850995Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0000900000-41ba2d7e4c5f0ef63042Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0000900000-41ba2d7e4c5f0ef63042Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-0000900000-41ba2d7e4c5f0ef63042Spectrum
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 ID16697
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available