ChemFOnt: Showing chemical card for [Nitrilotris(methylene)]trisphosphonic acid (CFc000011033)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 18:58:40 UTC

Chemfont ID

CFc000011033

Molecule Identification

Common Name

[Nitrilotris(methylene)]trisphosphonic acid

Definition

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

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 Weight

299.05

Monoisotopic Molecular Weight

298.972490523

IUPAC Name

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

Traditional Name

ATMP

CAS Registry Number

6419-19-8

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 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

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029807)
Cytoplasm (HMDB: HMDB0029807)

Source

Endogenous

Endogenous (HMDB: HMDB0029807)

Exogenous

Food

Food (HMDB: HMDB0029807)

Exogenous (HMDB: HMDB0029807)

Process

Not Available

Role

Not Available

Physical Properties

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	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0029807

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001017

KNApSAcK ID

Not Available

Chemspider ID

15833

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16698

PDB ID

Not Available

ChEBI ID

527966

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for [Nitrilotris(methylene)]trisphosphonic acid (CFc000011033)

MOL for CFc000011033 ([Nitrilotris(methylene)]trisphosphonic acid)

3D MOL for CFc000011033 ([Nitrilotris(methylene)]trisphosphonic acid)

3D SDF for CFc000011033 ([Nitrilotris(methylene)]trisphosphonic acid)

3D-SDF for CFc000011033 ([Nitrilotris(methylene)]trisphosphonic acid)

PDB for CFc000011033 ([Nitrilotris(methylene)]trisphosphonic acid)

3D PDB for CFc000011033 ([Nitrilotris(methylene)]trisphosphonic acid)

SMILES for CFc000011033 ([Nitrilotris(methylene)]trisphosphonic acid)

INCHI for CFc000011033 ([Nitrilotris(methylene)]trisphosphonic acid)

Structure for CFc000011033 ([Nitrilotris(methylene)]trisphosphonic acid)

3D Structure for CFc000011033 ([Nitrilotris(methylene)]trisphosphonic acid)