ChemFOnt: Showing chemical card for Ethylene diamine tetra (methylene phosphonic acid) (CFc000237463)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:10:50 UTC

Chemfont ID

CFc000237463

Molecule Identification

Common Name

Ethylene diamine tetra (methylene phosphonic acid)

Definition

[({2-[bis(diphosphonomethyl)amino]ethyl}(diphosphonomethyl)amino)(phosphono)methyl]phosphonic acid belongs to the class of organic compounds known as bisphosphonates. These are organic compounds containing two phosphonate groups linked together through a carbon atoms. Based on a literature review very few articles have been published on [({2-[bis(diphosphonomethyl)amino]ethyl}(diphosphonomethyl)amino)(phosphono)methyl]phosphonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[({2-[bis(diphosphonomethyl)amino]ethyl}(diphosphonomethyl)amino)(phosphono)methyl]phosphonate	Generator
Ethylene diamine tetra (methylene phosphonate)	Generator

Chemical Formula

C₆H₂₄N₂O₂₄P₈

Average Molecular Weight

756.038

Monoisotopic Molecular Weight

755.861995645

IUPAC Name

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

Traditional Name

({2-[bis(diphosphonomethyl)amino]ethyl}(diphosphonomethyl)amino)(phosphono)methylphosphonic acid

CAS Registry Number

Not Available

SMILES

OP(O)(=O)C(N(CCN(C(P(O)(O)=O)P(O)(O)=O)C(P(O)(O)=O)P(O)(O)=O)C(P(O)(O)=O)P(O)(O)=O)P(O)(O)=O

InChI Identifier

InChI=1S/C6H24N2O24P8/c9-33(10,11)3(34(12,13)14)7(4(35(15,16)17)36(18,19)20)1-2-8(5(37(21,22)23)38(24,25)26)6(39(27,28)29)40(30,31)32/h3-6H,1-2H2,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)(H2,21,22,23)(H2,24,25,26)(H2,27,28,29)(H2,30,31,32)

InChI Key

OONAZZXMZHQPBA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bisphosphonates. These are organic compounds containing two phosphonate groups linked together through a carbon atoms.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic phosphonic acids and derivatives

Sub Class

Bisphosphonates

Direct Parent

Bisphosphonates

Alternative Parents

Substituents

Bisphosphonate
Organophosphonic acid
Organic nitrogen compound
Organic oxygen 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

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	11.2 g/L	ALOGPS
logP	0.97	ALOGPS
logP	-5.7	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	0.65	ChemAxon
Physiological Charge	-10	ChemAxon
Hydrogen Acceptor Count	26	ChemAxon
Hydrogen Donor Count	16	ChemAxon
Polar Surface Area	466.72 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	123.85 m³·mol⁻¹	ChemAxon
Polarizability	49.46 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0257939

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8409648

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10234160

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Ethylene diamine tetra (methylene phosphonic acid) (CFc000237463)

MOL for CFc000237463 (Ethylene diamine tetra (methylene phosphonic acid))

3D MOL for CFc000237463 (Ethylene diamine tetra (methylene phosphonic acid))

3D SDF for CFc000237463 (Ethylene diamine tetra (methylene phosphonic acid))

3D-SDF for CFc000237463 (Ethylene diamine tetra (methylene phosphonic acid))

PDB for CFc000237463 (Ethylene diamine tetra (methylene phosphonic acid))

3D PDB for CFc000237463 (Ethylene diamine tetra (methylene phosphonic acid))

SMILES for CFc000237463 (Ethylene diamine tetra (methylene phosphonic acid))

INCHI for CFc000237463 (Ethylene diamine tetra (methylene phosphonic acid))

Structure for CFc000237463 (Ethylene diamine tetra (methylene phosphonic acid))

3D Structure for CFc000237463 (Ethylene diamine tetra (methylene phosphonic acid))