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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:32:45 UTC
Update Date2020-02-26 21:44:28 UTC
HMDB IDHMDB0029807
Secondary Accession Numbers
  • HMDB29807
Metabolite Identification
Common Name[Nitrilotris(methylene)]trisphosphonic acid
Description[Nitrilotris(methylene)]trisphosphonic acid, also known as ammonium (nitrilotris(methylene))triphosphonate or aminotris(methylphosphonic acid), belongs to the class of organic compounds known as organic phosphonic acids. These are organic compounds containing phosphonic acid. [Nitrilotris(methylene)]trisphosphonic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). Corrosion inhibitor, complexing agent, e.g. for scale control, and demetallisation of wines.
Structure
Data?1582753468
Synonyms
ValueSource
[Nitrilotris(methylene)]trisphosphonateGenerator
(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 CPDHMDB
NTMP CPDHMDB
NTMTPAHMDB
Nitrilotris(methyleneiphosphonic acid)HMDB
Pentasodium (nitrilotris(methylene))triphosphonateHMDB
Ammonium (nitrilotris(methylene))triphosphonateHMDB
Heaxammonium (nitrilotris(methylene))triphosphonateHMDB
Tetrammonium (nitrilotris(methylene))triphosphonateHMDB
Trisodium (nitrilotris(methylene))triphosphonic acidHMDB
Hexapotassium (nitrilotris(methylene))triphosphonateHMDB
Pentpotassium (nitrilotris(methylene))triphosphonateHMDB
Triammonium (nitrilotris(methylene))triphosphonateHMDB
Zinc (nitrilotris(methylene))triphosphonate (1:2)HMDB
Aminotris(methylenephosphonic acid)HMDB
Potassium (nitrilotris(methylene))triphosphonateHMDB
Zinc (nitrilotris(methylene))triphosphonateHMDB
{[bis(phosphonomethyl)amino]methyl}phosphonateGenerator
Chemical FormulaC3H12NO9P3
Average Molecular Weight299.05
Monoisotopic Molecular Weight298.972490523
IUPAC Name{[bis(phosphonomethyl)amino]methyl}phosphonic acid
Traditional NameATMP
CAS Registry Number6419-19-8
SMILES
OP(O)(=O)CN(CP(O)(O)=O)CP(O)(O)=O
InChI Identifier
InChI=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
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
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point210 - 215 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility1000 mg/mL at 25 °CNot Available
LogP-3.53Not Available
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
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0gc0-4190000000-d5cc18fcc6e22c53ddd8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0090000000-35fb4f875ee3fc0dc284Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000t-3090000000-678e5180575cc88b936eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-9150000000-1b86120f04740c2928deSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-1090000000-08a5bf01b81a3b4cd6afSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-7090000000-e34fee71ae2fc31ef79eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-96479eb8998dd3bce171Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB001017
KNApSAcK IDNot Available
Chemspider ID15833
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound16698
PDB IDNot Available
ChEBI ID527966
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .