Showing Compound Amino tri(methylene phosphonic acid), sodium salt (FDB008941)

Record Information

Version

1.0

Creation date

2010-04-08 22:08:19 UTC

Update date

2018-05-28 23:20:36 UTC

Primary ID

FDB008941

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Amino tri(methylene phosphonic acid), sodium salt

Description

sodium hydrogen {[bis(phosphonomethyl)amino]methyl}phosphonate belongs to the class of organic compounds known as organic phosphonic acids. These are organic compounds containing phosphonic acid. Based on a literature review very few articles have been published on sodium hydrogen {[bis(phosphonomethyl)amino]methyl}phosphonate.

CAS Number

20592-85-2

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
Amino tri(methylene phosphonate), sodium salt	Generator
Phosphonic acid, [nitrilotris(methylene)]tris-, sodium salt	biospider
Sodium hydrogen {[bis(phosphonomethyl)amino]methyl}phosphonic acid	Generator

Showing 1 to 3 of 3 entries

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

Chemical Formula

C3H11NNaO9P3

IUPAC name

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

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

Isomeric SMILES

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

Average Molecular Weight

321.0318

Monoisotopic Molecular Weight

320.954435166

Classification

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

Ontology

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Not Available

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-1029000000-7f5d0e2e2e3ae00be300	2019-02-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0uec-5390000000-5e2fa887022edae84235	2019-02-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fl0-9740000000-110769ec6573688365df	2019-02-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00or-3098000000-143061bd851979790ce4	2019-02-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fb9-4091000000-389b27ccf6490b72f428	2019-02-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-abb6a3de52b6cdd52326	2019-02-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

23687322

Pubchem Substance ID

Not Available

ChEBI ID

31204

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

169

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Amino tri(methylene phosphonic acid), sodium salt (FDB008941)

Structure for FDB008941 (Amino tri(methylene phosphonic acid), sodium salt)