Record Information
Version1.0
Creation date2010-04-08 22:04:48 UTC
Update date2015-07-20 21:37:00 UTC
Primary IDFDB001017
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name[Nitrilotris(methylene)]trisphosphonic acid
DescriptionCorrosion inhibitor, complexing agent, e.g. for scale control, and demetallisation of wines. Permitted for treatment of cooling and retort water for meat and poultry products
CAS Number6419-19-8
Structure
Thumb
Synonyms
SynonymSource
(Nitrilotris-(methylene))tris-oric acidHMDB
(Nitrilotris(methylene))tri-onic acidHMDB
(Nitrilotris(methylene))trionic acidHMDB
(nitrilotris(methylene))triphosphonic acidbiospider
(Nitrilotris(methylene))tris-onic acidHMDB
(Nitrilotris(methylene))trisonic acidHMDB
(Nitrilotris(methylene))trisonic acid, sodium saltHMDB
(nitrilotris(methylene))trisphosphonic acidbiospider
(nitrilotris(methylene))trisphosphonic acid, sodium saltbiospider
[Nitrilotris(methylene)]tris-onic acidHMDB
[Nitrilotris(methylene)]tris(onic acid)HMDB
[nitrilotris(methylene)]tris(phosphonic acid)biospider
2235-43-0 (penta-hydrochloride salt)biospider
7611-50-9 (tri-hydrochloride salt)biospider
amino, Tris(methylene onic acid)HMDB
Amino, tris(methylene phosphonic acid)biospider
Aminotri(methylene onic acid)HMDB
Aminotri(methylene onic acid), sodium saltHMDB
Aminotri(methylene phosphonic acid)biospider
Aminotri(methylene phosphonic acid), sodium saltbiospider
Aminotri(methyleneonic acid)HMDB
Aminotri(methylenephosphonic acid)biospider
Aminotri(methylonic acid)HMDB
Aminotri(methylphosphonic acid)biospider
Aminotrimethylene onic acidHMDB
Aminotrimethylene phosphonic acidbiospider
Aminotris(methaneonic acid)HMDB
Aminotris(methanephosphonic acid)biospider
Aminotris(methylonic acid)HMDB
Aminotris(methylonic acid), sodium saltsHMDB
Aminotris(methylphosphonic acid)biospider
Aminotris(methylphosphonic acid), sodium saltsbiospider
Dequest 2000db_source
Dequest 2001db_source
Dowell L 37biospider
Ferrofos 509biospider
Nitrilotri(methylonate)Generator
Nitrilotri(methylphosphonic acid)biospider
Nitrilotrimethaneonic acidHMDB
Nitrilotrimethanephosphonic acidbiospider
Nitrilotrimethyleneonic acidHMDB
Nitrilotrimethylenephosphonic acidbiospider
Nitrilotrimethylenetris(onic acid)HMDB
Nitrilotrimethylenetris(phosphonic acid)biospider
Nitrilotrimethylonic acidHMDB
Nitrilotrimethylphosphonic acidbiospider
Nitrilotris(methylene onic acid), sodium saltHMDB
Nitrilotris(methylene phosphonic acid), sodium saltbiospider
Nitrilotris(methylene)trisonic acidHMDB
Nitrilotris(methylene)trisphosphonic acidbiospider
Nitrilotris(methyleneonic acid)HMDB
Nitrilotris(methylenephosphonic acid)db_source
Nitrilotris(methylonic acid)HMDB
Nitrilotris(methylphosphonic acid)biospider
onic acid, (Nitrilotris(methylene))tri-, sodium saltHMDB
onic acid, (Nitrilotris(methylene))tris-, sodium saltHMDB
P,P',p''-(nitrilotris(methylene))tris-onic acidHMDB
Phosphonic acid, (nitrilotris(methylene))tri-biospider
Phosphonic acid, (nitrilotris(methylene))tri-, sodium saltbiospider
Phosphonic acid, (nitrilotris(methylene))tris-biospider
Phosphonic acid, (nitrilotris(methylene))tris-, sodium saltbiospider
Phosphonic acid, [nitrilotris(methylene)]tris-biospider
Phosphonic acid, p,p',p''-(nitrilotris(methylene))tris-biospider
Phosphoric acid, (nitrilotris-(methylene))tris-biospider
Sodium (nitrilotris(methylene))trionateHMDB
Sodium (nitrilotris(methylene))triphosphonatebiospider
Sodium (nitrilotris(methylene))tris(onate)HMDB
Sodium (nitrilotris(methylene))tris(phosphonate)biospider
Sodium aminotris(methyleneonate)HMDB
Sodium aminotris(methylenephosphonate)biospider
Sym-trimethylaminetrionic acidHMDB
sym-Trimethylaminetriphosphonic aciddb_source
Tris(onomethyl)amineHMDB
Tris(phosphonomethyl)aminebiospider
Predicted Properties
PropertyValueSource
Water Solubility14.8 g/LALOGPS
logP-0.73ALOGPS
logP-3.1ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)1.08ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area175.83 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity51.72 m³·mol⁻¹ChemAxon
Polarizability20.62 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC3H12NO9P3
IUPAC name{[bis(phosphonomethyl)amino]methyl}phosphonic acid
InChI IdentifierInChI=1S/C3H12NO9P3/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)
InChI KeyInChIKey=YDONNITUKPKTIG-UHFFFAOYSA-N
Isomeric SMILESOP(O)(=O)CN(CP(O)(O)=O)CP(O)(O)=O
Average Molecular Weight299
Monoisotopic Molecular Weight299
Classification
DescriptionThis compound belongs to the class of chemical entities known as organic phosphonic acids. These are organic compounds containing phosphonic acid.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganic acids and derivatives
Sub ClassOrganic phosphonic acids and derivatives
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
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 12.05%; H 4.04%; N 4.68%; O 48.15%; P 31.07%DFC
Melting PointMp 210-215 dec. (201° dec.)DFC
Boiling PointNot Available
Experimental Water Solubility1000 mg/mL at 25 oCGLEDHILL,WE & FEIJTEL,TCJ (1992)
Experimental logP-3.53GLEDHILL,WE & FEIJTEL,TCJ (1992)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0gc0-4190000000-d5cc18fcc6e22c53ddd8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0090000000-35fb4f875ee3fc0dc284View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000t-3090000000-678e5180575cc88b936eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-9150000000-1b86120f04740c2928deView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-1090000000-08a5bf01b81a3b4cd6afView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-7090000000-e34fee71ae2fc31ef79eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-96479eb8998dd3bce171View in MoNA
ChemSpider ID15833
ChEMBL IDCHEMBL260191
KEGG Compound IDNot Available
Pubchem Compound ID16698
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB29807
CRC / DFC (Dictionary of Food Compounds) IDBPC47-M:BPC47-M
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference