ChemFOnt: Showing chemical card for Amino tri(methylene phosphonic acid), sodium salt (CFc000282709)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:35:19 UTC

Chemfont ID

CFc000282709

Molecule Identification

Common Name

Amino tri(methylene phosphonic acid), sodium salt

Definition

It is used as a food additive .

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Sodium hydrogen {[bis(phosphonomethyl)amino]methyl}phosphonic acid	Generator
Amino tri(methylene phosphonate), sodium salt	Generator

Chemical Formula

C₃H₁₁NNaO₉P₃

Average Molecular Weight

321.0318

Monoisotopic Molecular Weight

320.954435166

IUPAC Name

sodium hydrogen {[bis(phosphonomethyl)amino]methyl}phosphonate

Traditional Name

sodium hydrogen [bis(phosphonomethyl)amino]methylphosphonate

CAS Registry Number

20592-85-2

SMILES

[Na+].OP(O)(=O)CN(CP(O)(O)=O)CP(O)([O-])=O

InChI Identifier

InChI=1S/C3H12NO9P3.Na/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);/q;+1/p-1

InChI Key

RCUMDGGJOOTRBS-UHFFFAOYSA-M

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 alkali metal salt
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic sodium salt
Organic salt
Organophosphorus compound
Organonitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0303193)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	20.6 g/L	ALOGPS
logP	-0.62	ALOGPS
logP	-3.1	ChemAxon
logS	-1.2	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	5	ChemAxon
Polar Surface Area	178.66 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	50.6 m³·mol⁻¹	ChemAxon
Polarizability	20.31 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0303193

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB008941

KNApSAcK ID

Not Available

Chemspider ID

17215423

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Amino tri(methylene phosphonic acid), sodium salt (CFc000282709)

MOL for CFc000282709 (Amino tri(methylene phosphonic acid), sodium salt)

3D MOL for CFc000282709 (Amino tri(methylene phosphonic acid), sodium salt)

3D SDF for CFc000282709 (Amino tri(methylene phosphonic acid), sodium salt)

3D-SDF for CFc000282709 (Amino tri(methylene phosphonic acid), sodium salt)

PDB for CFc000282709 (Amino tri(methylene phosphonic acid), sodium salt)

3D PDB for CFc000282709 (Amino tri(methylene phosphonic acid), sodium salt)

SMILES for CFc000282709 (Amino tri(methylene phosphonic acid), sodium salt)

INCHI for CFc000282709 (Amino tri(methylene phosphonic acid), sodium salt)

Structure for CFc000282709 (Amino tri(methylene phosphonic acid), sodium salt)

3D Structure for CFc000282709 (Amino tri(methylene phosphonic acid), sodium salt)