hydrogen ({[2-({2-[bis(phosphonomethyl)amino]ethyl}(phosphonomethyl)amino)ethyl](phosphonomethyl)amino}methyl)phosphonate (CHEM045647)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 13:33:05 UTC
Update Date2016-11-09 01:23:23 UTC
Accession NumberCHEM045647
Identification
Common Namehydrogen ({[2-({2-[bis(phosphonomethyl)amino]ethyl}(phosphonomethyl)amino)ethyl](phosphonomethyl)amino}methyl)phosphonate
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Hydrogen {[bis({2-[bis(phosphonomethyl)amino]ethyl})amino]methyl}phosphonic acidGenerator
Chemical FormulaC9H27N3O15P5
Average Molecular Mass572.190 g/mol
Monoisotopic Mass572.014 g/mol
CAS Registry NumberNot Available
IUPAC Namehydrogen {[bis({2-[bis(phosphonomethyl)amino]ethyl})amino]methyl}phosphonate
Traditional Namehydrogen [bis({2-[bis(phosphonomethyl)amino]ethyl})amino]methylphosphonate
SMILESOP(O)(=O)CN(CCN(CCN(CP(O)(O)=O)CP(O)(O)=O)CP(O)([O-])=O)CP(O)(O)=O
InChI IdentifierInChI=1S/C9H28N3O15P5/c13-28(14,15)5-10(1-3-11(6-29(16,17)18)7-30(19,20)21)2-4-12(8-31(22,23)24)9-32(25,26)27/h1-9H2,(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)(H2,25,26,27)/p-1
InChI KeyDUYCTCQXNHFCSJ-UHFFFAOYSA-M
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 nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organophosphorus compound
  • Organonitrogen compound
  • Organic anion
  • 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 Solubility16.2 g/LALOGPS
logP-0.46ALOGPS
logP-5.3ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)0.96ChemAxon
Physiological Charge-5ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area300.2 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity107.79 m³·mol⁻¹ChemAxon
Polarizability43.45 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, Negativesplash10-0udi-1000290000-a9fe9be0bc0108fd12a4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0h00-7012970000-075573dc4ac5942f6e4cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004l-9001100000-9b506d1bf8945b9e7735Spectrum
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 IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available