ContaminantDB: Phosphonic acid, P,P',P'',P'''-[1,2-ethanediylbis[nitrilobis(methylene)]]tetrakis-

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:18:24 UTC

Update Date

2016-11-09 01:14:09 UTC

Accession Number

CHEM010200

Identification

Common Name

Phosphonic acid, P,P',P'',P'''-[1,2-ethanediylbis[nitrilobis(methylene)]]tetrakis-

Class

Small Molecule

Description

Not Available

Contaminant Sources

HPV EPA Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[({2-[bis(phosphonomethyl)amino]ethyl}(phosphonomethyl)amino)methyl]phosphonate	Generator
(68Ga)-edtmp	MeSH
(ethylenedinitrilo)-Tetramethylenephosphonic acid	MeSH
(ethylenedinitrilo)-Tetramethylenephosphonic acid, ammonium salt	MeSH
(ethylenedinitrilo)-Tetramethylenephosphonic acid, calcium (1:1) salt	MeSH
(ethylenedinitrilo)-Tetramethylenephosphonic acid, calcium (1:2) salt	MeSH
(ethylenedinitrilo)-Tetramethylenephosphonic acid, calcium, sodium (1:1:4) salt	MeSH
(ethylenedinitrilo)-Tetramethylenephosphonic acid, hexasodium salt	MeSH
(ethylenedinitrilo)-Tetramethylenephosphonic acid, octaammonium salt	MeSH
(ethylenedinitrilo)-Tetramethylenephosphonic acid, pentasodium salt	MeSH
(ethylenedinitrilo)-Tetramethylenephosphonic acid, potassium salt	MeSH
(ethylenedinitrilo)-Tetramethylenephosphonic acid, sodium salt	MeSH
(ethylenedinitrilo)-Tetramethylenephosphonic acid, tetrapotassium salt	MeSH
(ethylenedinitrilo)-Tetramethylenephosphonic acid, tetrasodium salt	MeSH
(ethylenedinitrilo)-Tetramethylenephosphonic acid, trisodium salt	MeSH
68Ga-edtmp	MeSH
Dequest 2041	MeSH
EDTPO	MeSH
N,N,N',n' ethylenediamine tetra(methylenephosphonic acid)	MeSH
Editempa	MeSH
Editempa acid	MeSH
Ethylenediaminetetra(methylenephosphonic)acid	MeSH
Ethylenediaminetetramethylenephosphonate, gallium salt	MeSH
Gallium-68 labeled ethylenediamine tetramethylene phosphonate	MeSH

Chemical Formula

C₆H₂₀N₂O₁₂P₄

Average Molecular Mass

436.123 g/mol

Monoisotopic Mass

435.997 g/mol

CAS Registry Number

1429-50-1

IUPAC Name

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

Traditional Name

edtmp

SMILES

OP(O)(=O)CN(CCN(CP(O)(O)=O)CP(O)(O)=O)CP(O)(O)=O

InChI Identifier

InChI=1S/C6H20N2O12P4/c9-21(10,11)3-7(4-22(12,13)14)1-2-8(5-23(15,16)17)6-24(18,19)20/h1-6H2,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)

InChI Key

NFDRPXJGHKJRLJ-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	15.1 g/L	ALOGPS
logP	-0.5	ALOGPS
logP	-4.2	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	0.96	ChemAxon
Physiological Charge	-5	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	236.6 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	80.31 m³·mol⁻¹	ChemAxon
Polarizability	32.09 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	0	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	splash10-014i-1092000000-fa7f7a01fc62b7f4ab40	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	splash10-000i-0020900000-28112a649985bb1c540a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-3292200000-91c517dfbea9140f429b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-053r-5690000000-49567645499fe8b335cb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-3001900000-5da1c4cc1c987bad97fc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0059-9122400000-36b204438c603c1eddbc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-21d2e8fcab940bc6fe7d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0000900000-cbb8c3de3d15de2f4a6b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000l-0057900000-9e45fc6a5a7c5e6ac9f1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00g0-1940000000-3293b38368cdb8009269	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0000900000-75d864b04792513f4467	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-1001900000-a993230a179d95e264d7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-6092100000-872dbccab943c39f5a8d	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

HMDB0244617

FooDB ID

Not Available

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

14301

ChEBI ID

Not Available

PubChem Compound ID

Not Available

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Phosphonic acid, P,P',P'',P'''-[1,2-ethanediylbis[nitrilobis(methylene)]]tetrakis- (CHEM010200)

Structure for CHEM010200: Phosphonic acid, P,P',P'',P'''-[1,2-ethanediylbis[nitrilobis(methylene)]]tetrakis-