ContaminantDB: AMINO TRI(METHYLENE PHOSPHONIC ACID), SODIUM SALT

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 01:53:54 UTC

Update Date

2016-11-09 01:09:24 UTC

Accession Number

CHEM004706

Identification

Common Name

AMINO TRI(METHYLENE PHOSPHONIC ACID), SODIUM SALT

Class

Small Molecule

Description

Corrosion inhibitor, complexing agent, e.g. for scale control, and demetallisation of wines. [Nitrilotris(methylene)]trisphosphonic acid is a permitted for treatment of cooling and retort water for meat and poultry product

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HPV EPA Chemicals
OECD HPV Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[Nitrilotris(methylene)]trisphosphonate	Generator
(Nitrilotris(methylene))tri-phosphonic acid	HMDB
(Nitrilotris(methylene))triphosphonic acid	HMDB
(Nitrilotris(methylene))tris-phosphonic acid	HMDB
(Nitrilotris(methylene))trisphosphonic acid	HMDB
(Nitrilotris(methylene))trisphosphonic acid, sodium salt	HMDB
(Nitrilotris-(methylene))tris-phosphoric acid	HMDB
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 salt	HMDB
Aminotri(methylenephosphonic acid)	HMDB
Aminotri(methylphosphonic acid)	HMDB
Aminotrimethylene phosphonic acid	HMDB
Aminotris(methanephosphonic acid)	HMDB
Aminotris(methylphosphonic acid)	HMDB
Aminotris(methylphosphonic acid), sodium salts	HMDB
Dequest 2000	HMDB
Dequest 2001	HMDB
Dowell L 37	HMDB
Ferrofos 509	HMDB
Nitrilotri(methylphosphonic acid)	HMDB
Nitrilotrimethanephosphonic acid	HMDB
Nitrilotrimethylenephosphonic acid	HMDB
Nitrilotrimethylenetris(phosphonic acid)	HMDB
Nitrilotrimethylphosphonic acid	HMDB
Nitrilotris(methylene phosphonic acid), sodium salt	HMDB
Nitrilotris(methylene)trisphosphonic acid	HMDB
Nitrilotris(methylenephosphonic acid)	HMDB
Nitrilotris(methylphosphonic acid)	HMDB
p,P',p''-(nitrilotris(methylene))tris-phosphonic acid	HMDB
Phosphonic acid, (nitrilotris(methylene))tri-, sodium salt	HMDB
Phosphonic acid, (nitrilotris(methylene))tris-, sodium salt	HMDB
Sodium (nitrilotris(methylene))triphosphonate	HMDB
Sodium (nitrilotris(methylene))tris(phosphonate)	HMDB
Sodium aminotris(methylenephosphonate)	HMDB
Sym-trimethylaminetriphosphonic acid	HMDB
Tris(phosphonomethyl)amine	HMDB
[Nitrilotris(methylene)]tris(phosphonic acid)	HMDB
[Nitrilotris(methylene)]tris-phosphonic acid	HMDB
ATMP CPD	HMDB
NTMP CPD	HMDB
NTMTPA	HMDB
Nitrilotris(methyleneiphosphonic acid)	HMDB
Pentasodium (nitrilotris(methylene))triphosphonate	HMDB
Ammonium (nitrilotris(methylene))triphosphonate	HMDB
Heaxammonium (nitrilotris(methylene))triphosphonate	HMDB
Tetrammonium (nitrilotris(methylene))triphosphonate	HMDB
Trisodium (nitrilotris(methylene))triphosphonic acid	HMDB
Hexapotassium (nitrilotris(methylene))triphosphonate	HMDB
Pentpotassium (nitrilotris(methylene))triphosphonate	HMDB
Triammonium (nitrilotris(methylene))triphosphonate	HMDB
Zinc (nitrilotris(methylene))triphosphonate (1:2)	HMDB
Aminotris(methylenephosphonic acid)	HMDB
Potassium (nitrilotris(methylene))triphosphonate	HMDB
Zinc (nitrilotris(methylene))triphosphonate	HMDB
{[bis(phosphonomethyl)amino]methyl}phosphonate	HMDB

Chemical Formula

C₃H₁₂NO₉P₃

Average Molecular Mass

299.050 g/mol

Monoisotopic Mass

298.972 g/mol

CAS Registry Number

20592-85-2

IUPAC Name

{[bis(phosphonomethyl)amino]methyl}phosphonic acid

Traditional Name

ATMP

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 Key

YDONNITUKPKTIG-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as organic phosphonic acids. These are organic compounds containing phosphonic acid.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic phosphonic acids and derivatives

Sub Class

Organic phosphonic acids

Direct Parent

Organic 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 Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	14.8 g/L	ALOGPS
logP	-0.73	ALOGPS
logP	-3.1	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	1.08	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	175.83 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	51.72 m³·mol⁻¹	ChemAxon
Polarizability	20.62 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gc0-4190000000-d5cc18fcc6e22c53ddd8	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0090000000-35fb4f875ee3fc0dc284	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000t-3090000000-678e5180575cc88b936e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-9150000000-1b86120f04740c2928de	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-1090000000-08a5bf01b81a3b4cd6af	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-7090000000-e34fee71ae2fc31ef79e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-96479eb8998dd3bce171	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0090000000-a13ab46e41e5f5ff24f6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0090000000-d070305a79a19c48bed4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002k-3910000000-d2489310fcea58ac93fb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0090000000-78892827137366fd7e39	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0090000000-4acdfc17d326eab9c309	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00dr-0900000000-937e5dd6400b53e5336f	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0029807

FooDB ID

FDB001017

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

15833

ChEBI ID

527966

PubChem Compound ID

16698

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

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.

AMINO TRI(METHYLENE PHOSPHONIC ACID), SODIUM SALT (CHEM004706)

Structure for CHEM004706: AMINO TRI(METHYLENE PHOSPHONIC ACID), SODIUM SALT