hydrogen ({[2-({2-[bis(phosphonomethyl)amino]ethyl}(phosphonomethyl)amino)ethyl](phosphonomethyl)amino}methyl)phosphonate (CED0019702)

Record Information

Version

1.0

Creation Date

2016-06-03 13:33:05 UTC

Update Date

2026-04-05 16:19:48 UTC

Accession Number

CHEM045647

Identification

Common Name

hydrogen ({[2-({2-[bis(phosphonomethyl)amino]ethyl}(phosphonomethyl)amino)ethyl](phosphonomethyl)amino}methyl)phosphonate

Class

Small Molecule

Description

hydrogen ({[2-({2-[bis(phosphonomethyl)amino]ethyl}(phosphonomethyl)amino)ethyl](phosphonomethyl)amino}methyl)phosphonate belongs to the organic phosphonic acids, a subclass of organic phosphonic acids and derivatives within the organic compounds. With an average molecular weight of 572.19 g/mol, hydrogen ({[2-({2-[bis(phosphonomethyl)amino]ethyl}(phosphonomethyl)amino)ethyl](phosphonomethyl)amino}methyl)phosphonate is a heavy molecule. It has the chemical formula C9H27N3O15P5. This compound is found in or released from 19 recorded sources. Within aquatic systems and sediments, it is detected in groundwater, surface water, seawater, and freshwater. It is also present in drinking water and water supply sources, including drinking water, tap water, bottled water, and desalinated water. In the sector of wastewater, sanitation, and biosolids, the compound appears in industrial wastewater, wastewater treatment effluent, mine wastewater, and unspecified wastewater. Additionally, it is associated with appliances, HVAC, and refrigerants, specifically in water coolers and water heaters. Within marine, shipping, and aquaculture contexts, it is found in ballast water and bilge water, while agriculture and land management sources include irrigation water. Two additional sectors have also been recorded. Exposure routes for this compound include inhalation, oral ingestion, and touch.

Contaminant Type

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Hydrogen {[bis({2-[bis(phosphonomethyl)amino]ethyl})amino]methyl}phosphonic acid	Generator

Chemical Formula

C₉H₂₇N₃O₁₅P₅

Average Molecular Mass

572.190 g/mol

Monoisotopic Mass

572.014 g/mol

CAS Registry Number

Not Available

IUPAC Name

hydrogen {[bis({2-[bis(phosphonomethyl)amino]ethyl})amino]methyl}phosphonate

Traditional Name

hydrogen [bis({2-[bis(phosphonomethyl)amino]ethyl})amino]methylphosphonate

SMILES

OP(O)(=O)CN(CCN(CCN(CP(O)(O)=O)CP(O)(O)=O)CP(O)([O-])=O)CP(O)(O)=O

InChI Identifier

InChI=1S/C9H28N3O15P5/c13-28(14,15)5-10(1-3-11(6-29(16,17)18)7-30(19,20)21)2-4-12(8-31(22,23)24)9-32(25,26)27/h1-9H2,(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)(H2,25,26,27)/p-1

InChI Key

DUYCTCQXNHFCSJ-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 nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organophosphorus compound
Organonitrogen compound
Organic anion
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

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

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	16.2 g/L	ALOGPS
logP	-0.46	ALOGPS
logP	-5.3	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	0.96	ChemAxon
Physiological Charge	-5	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	300.2 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	107.79 m³·mol⁻¹	ChemAxon
Polarizability	43.45 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-1000290000-a9fe9be0bc0108fd12a4	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0h00-7012970000-075573dc4ac5942f6e4c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004l-9001100000-9b506d1bf8945b9e7735	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
3645.0	Log mg/kg	[2000:6500]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
3	Irrigation water	Agriculture & land management	Not Available
27	Water Coolers	Appliances, HVAC & refrigerants	Not Available
43	Water heaters	Appliances, HVAC & refrigerants	Not Available
50	Groundwater	Aquatic systems & sediments	Not Available
51	Surface water	Aquatic systems & sediments	Not Available
52	Seawater	Aquatic systems & sediments	Not Available
53	Freshwater	Aquatic systems & sediments	Not Available
70	Stormwater runoff	Automotive & urban infrastructure	Not Available
88	Waterproofing sprays	Building & Construction	Not Available
115	Drinking water	Drinking water & water supply	Not Available
116	Tap water	Drinking water & water supply	Not Available
117	Bottled water	Drinking water & water supply	Not Available
118	Desalinated water	Drinking water & water supply	Not Available
181	Ballast water	Marine, shipping & aquaculture	Not Available
182	Bilge water	Marine, shipping & aquaculture	Not Available
468	Industrial wastewater	Wastewater, sanitation & biosolids	Not Available
470	Wastewater treatment effluent	Wastewater, sanitation & biosolids	Not Available
475	Mine wastewater	Wastewater, sanitation & biosolids	Not Available
477	Wastewater, unspecified	Wastewater, sanitation & biosolids	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	1-deoxy-D-xylulose 5-phosphate reductoisomerase, chloroplastic	Q9XFS9	Arabidopsis thaliana	Predicted (SEA)	0.700643
Click to view 3D structure	1-deoxy-D-xylulose 5-phosphate reductoisomerase	Q55663	Synechocystis sp. (strain PCC 6803 / Kazusa)	Predicted (SEA)	0.700643
Click to view 3D structure	1-deoxy-D-xylulose 5-phosphate reductoisomerase	P9WNS1	Mycobacterium tuberculosis	Predicted (SEA)	1.40129
Click to view 3D structure	1-deoxy-D-xylulose 5-phosphate reductoisomerase	P45568	Escherichia coli (strain K12)	Predicted (SEA)	2.10193
Click to view 3D structure	Beta-lactamase VIM-1	Q9XAY4	Pseudomonas aeruginosa	Predicted (SEA)	1.71268
Click to view 3D structure	1-deoxy-D-xylulose 5-phosphate reductoisomerase	A0QVH7	Mycobacterium smegmatis (strain ATCC 700084 / mc(2)155)	Predicted (SEA)	1.08989
Click to view 3D structure	1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic	Q8IKG4	Plasmodium falciparum (isolate 3D7)	Predicted (SEA)	1.24559
Click to view 3D structure	1-deoxy-D-xylulose 5-phosphate reductoisomerase	W8T2T2	Escherichia coli	Predicted (SEA)	0.856341
Click to view 3D structure	Phosphoheptose isomerase	Q93UJ2	Burkholderia pseudomallei (strain K96243)	Predicted (SEA)	0.778492
Click to view 3D structure	Isopentenyl-diphosphate Delta-isomerase 1	O35760	Rattus norvegicus	Predicted (SEA)	1.55698
Click to view 3D structure	Farnesyl pyrophosphate synthase	P05369	Rattus norvegicus	Predicted (SEA)	1.55698
Click to view 3D structure	Fructose-bisphosphate aldolase	P56109	Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)	Predicted (SEA)	2.56902
Click to view 3D structure	Fructose-bisphosphate aldolase class II	A0A380PJR2	Yersinia pestis	Predicted (SEA)	2.95827
Click to view 3D structure	Phosphoglycerate kinase	P00560	Saccharomyces cerevisiae S288c	Predicted (SEA)	2.56902
Click to view 3D structure	Farnesyl pyrophosphate synthase	P14324	Humans	Predicted (SEA)	500.882
Click to view 3D structure	Fructose-bisphosphate aldolase	Q9URB4	Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)	Predicted (SEA)	5.99439
Click to view 3D structure	Metabotropic glutamate receptor 6	P35349	Rattus norvegicus	Predicted (SEA)	546.034
Click to view 3D structure	Isopentenyl-diphosphate Delta-isomerase	Q46822	Escherichia coli (strain K12)	Predicted (SEA)	12.6894
Click to view 3D structure	Type IV secretion-like conjugative transfer relaxase protein TraI	B1LRJ1	Escherichia coli (strain SMS-3-5 / SECEC)	Predicted (SEA)	1.63483
Click to view 3D structure	Farnesyl pyrophosphate synthase	Q0GKD7	Leishmania donovani	Predicted (SEA)	146.824
Click to view 3D structure	Farnesyl synthetase, putative	Q964Q8	Trypanosoma cruzi	Predicted (SEA)	77.0707
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	6413.06
Click to view 3D structure	Fructose-bisphosphate aldolase class 2	P0AB71	Escherichia coli (strain K12)	Predicted (SEA)	22.732
Click to view 3D structure	Mandelate racemase	P11444	Pseudomonas putida	Predicted (SEA)	219.457
Click to view 3D structure	Phospho-2-dehydro-3-deoxyheptonate aldolase	C3TIE2	Escherichia coli	Predicted (SEA)	11.7552

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

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

Not Available

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

hydrogen ({[2-({2-[bis(phosphonomethyl)amino]ethyl}(phosphonomethyl)amino)ethyl](phosphonomethyl)amino}methyl)phosphonate (CED0019702)

Structure for CHEM045647: hydrogen ({[2-({2-[bis(phosphonomethyl)amino]ethyl}(phosphonomethyl)amino)ethyl](phosphonomethyl)amino}methyl)phosphonate

No pathways found

Structure