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))tri-phosphonic acidHMDB
(Nitrilotris(methylene))triphosphonic acidHMDB
(Nitrilotris(methylene))tris-phosphonic acidHMDB
(Nitrilotris(methylene))trisphosphonic acidHMDB
(Nitrilotris(methylene))trisphosphonic acid, sodium saltHMDB
(Nitrilotris-(methylene))tris-phosphoric acidHMDB
2235-43-0 (Penta-hydrochloride salt)HMDB
7611-50-9 (Tri-hydrochloride salt)HMDB
amino, Tris(methylene phosphonic acid)HMDB
Aminotri(methylene phosphonic acid)HMDB
Aminotri(methylene phosphonic acid), sodium saltHMDB
Aminotri(methylenephosphonic acid)HMDB
Aminotri(methylphosphonic acid)HMDB
Aminotrimethylene phosphonic acidHMDB
Aminotris(methanephosphonic acid)HMDB
Aminotris(methylphosphonic acid)HMDB
Aminotris(methylphosphonic acid), sodium saltsHMDB
Dequest 2000HMDB
Dequest 2001HMDB
Dowell L 37HMDB
Ferrofos 509HMDB
Nitrilotri(methylphosphonic acid)HMDB
Nitrilotrimethanephosphonic acidHMDB
Nitrilotrimethylenephosphonic acidHMDB
Nitrilotrimethylenetris(phosphonic acid)HMDB
Nitrilotrimethylphosphonic acidHMDB
Nitrilotris(methylene phosphonic acid), sodium saltHMDB
Nitrilotris(methylene)trisphosphonic acidHMDB
Nitrilotris(methylenephosphonic acid)HMDB
Nitrilotris(methylphosphonic acid)HMDB
P,P',p''-(nitrilotris(methylene))tris-phosphonic acidHMDB
Phosphonic acid, (nitrilotris(methylene))tri-, sodium saltHMDB
Phosphonic acid, (nitrilotris(methylene))tris-, sodium saltHMDB
Sodium (nitrilotris(methylene))triphosphonateHMDB
Sodium (nitrilotris(methylene))tris(phosphonate)HMDB
Sodium aminotris(methylenephosphonate)HMDB
Sym-trimethylaminetriphosphonic acidHMDB
Tris(phosphonomethyl)amineHMDB
[Nitrilotris(methylene)]tris(phosphonic acid)HMDB
[Nitrilotris(methylene)]tris-phosphonic acidHMDB
ATMP CPDMeSH
NTMP CPDMeSH
NTMTPAMeSH
Nitrilotris(methyleneiphosphonic acid)MeSH
Pentasodium (nitrilotris(methylene))triphosphonateMeSH
Ammonium (nitrilotris(methylene))triphosphonateMeSH
Heaxammonium (nitrilotris(methylene))triphosphonateMeSH
Tetrammonium (nitrilotris(methylene))triphosphonateMeSH
Trisodium (nitrilotris(methylene))triphosphonic acidMeSH
Hexapotassium (nitrilotris(methylene))triphosphonateMeSH
Pentpotassium (nitrilotris(methylene))triphosphonateMeSH
Triammonium (nitrilotris(methylene))triphosphonateMeSH
Zinc (nitrilotris(methylene))triphosphonate (1:2)MeSH
Aminotris(methylenephosphonic acid)MeSH
Potassium (nitrilotris(methylene))triphosphonateMeSH
Zinc (nitrilotris(methylene))triphosphonateMeSH
(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(methyleneonic acid)HMDB
Aminotri(methylonic acid)HMDB
Aminotrimethylene onic acidHMDB
Aminotris(methaneonic acid)HMDB
Aminotris(methylonic acid)HMDB
Aminotris(methylonic acid), sodium saltsHMDB
Nitrilotri(methylonate)Generator
Nitrilotrimethaneonic acidHMDB
Nitrilotrimethyleneonic acidHMDB
Nitrilotrimethylenetris(onic acid)HMDB
Nitrilotrimethylonic acidHMDB
Nitrilotris(methylene onic acid), sodium saltHMDB
Nitrilotris(methylene)trisonic acidHMDB
Nitrilotris(methyleneonic acid)HMDB
Nitrilotris(methylonic acid)HMDB
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))tris-biospider
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))tris(onate)HMDB
Sodium aminotris(methyleneonate)HMDB
Sym-trimethylaminetrionic acidHMDB
sym-Trimethylaminetriphosphonic aciddb_source
Tris(onomethyl)amineHMDB
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 KeyYDONNITUKPKTIG-UHFFFAOYSA-N
Isomeric SMILESOP(O)(=O)CN(CP(O)(O)=O)CP(O)(O)=O
Average Molecular Weight299.05
Monoisotopic Molecular Weight298.972490523
Classification
DescriptionThis compound 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
  • 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