(1-hydroxyethylene)diphosphonic acid (CED0009385)

Record Information

Version

1.0

Creation Date

2016-06-03 10:39:20 UTC

Update Date

2026-03-26 20:01:12 UTC

Accession Number

CHEM043166

Identification

Common Name

(1-hydroxyethylene)diphosphonic acid

Class

Small Molecule

Description

(1-hydroxyethylene)diphosphonic acid is an organic compound with the formula C2H8O7P2 and an average molecular weight of 206.03 g/mol. (1-hydroxyethylene)diphosphonic acid belongs to the organic phosphonic acids, a subclass of organic phosphonic acids and derivatives within the organic compounds. This substance has been identified in or released from three recorded sources. These include food, food processing, and cookware, specifically in the preparation of wort, as well as electrical and electronic equipment, such as antennas and thin magnetic films.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Hydroxyethylenediphosphonate	Generator

Chemical Formula

C₂H₈O₇P₂

Average Molecular Mass

206.027 g/mol

Monoisotopic Mass

205.975 g/mol

CAS Registry Number

6851-61-2

IUPAC Name

(1-hydroxy-2-phosphonoethyl)phosphonic acid

Traditional Name

hydroxyethanediphosphonic acid

SMILES

OC(CP(O)(O)=O)P(O)(O)=O

InChI Identifier

InChI=1S/C2H8O7P2/c3-2(11(7,8)9)1-10(4,5)6/h2-3H,1H2,(H2,4,5,6)(H2,7,8,9)

InChI Key

VPTUPAVOBUEXMZ-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 oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organophosphorus compound
Organooxygen 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

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	19 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	-3	ChemAxon
logS	-1	ALOGPS
pKa (Strongest Acidic)	1.16	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	135.29 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	34.01 m³·mol⁻¹	ChemAxon
Polarizability	13.97 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4r-0970000000-431c6b4391dbaf9ead90	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-05ar-6950000000-fe0b2971bd75b08a4d4d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-053r-9500000000-03d706828e30e7e0cd4c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-1390000000-0fa603122f5019723cd1	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-2920000000-0e0eeed2588d493f4051	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01t9-9000000000-c1f719473a1d8bc1c096	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
1254.0	Log mg/kg	[710:2200]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
506	Antennas	Electrical & Electronic Equipment	Not Available
538	Thin Magnetic Films	Electrical & Electronic Equipment	Not Available
550	Preparation Of Wort	Food, food processing & cookware	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	Phosphoheptose isomerase	Q93UJ2	Burkholderia pseudomallei (strain K96243)	Predicted (SEA)	0.0778492
Click to view 3D structure	Mandelate racemase	P11444	Pseudomonas putida	Predicted (SEA)	2.17978
Click to view 3D structure	Aminopeptidase N	P04825	Escherichia coli (strain K12)	Predicted (SEA)	1.63483
Click to view 3D structure	Metabotropic glutamate receptor 6	P35349	Rattus norvegicus	Predicted (SEA)	17.2047
Click to view 3D structure	Ribose-5-phosphate isomerase B	P9WKD7	Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)	Predicted (SEA)	0.856341
Click to view 3D structure	1-deoxy-D-xylulose 5-phosphate reductoisomerase	P9WNS1	Mycobacterium tuberculosis	Predicted (SEA)	1.55698
Click to view 3D structure	6-phosphogluconolactonase	Q9GRG6	Trypanosoma brucei	Predicted (SEA)	0.856341
Click to view 3D structure	Farnesyl synthetase, putative	Q964Q8	Trypanosoma cruzi	Predicted (SEA)	4.43741
Click to view 3D structure	Fructose-bisphosphate aldolase, glycosomal	P07752	Trypanosoma brucei brucei	Predicted (SEA)	0.700643
Click to view 3D structure	Metabotropic glutamate receptor 4	P31423	Rattus norvegicus	Predicted (SEA)	244.447
Click to view 3D structure	Phosphoglycerate kinase	P00560	Saccharomyces cerevisiae S288c	Predicted (SEA)	0.856341
Click to view 3D structure	1-deoxy-D-xylulose 5-phosphate reductoisomerase, chloroplastic	Q9XFS9	Arabidopsis thaliana	Predicted (SEA)	1.16774
Click to view 3D structure	1-deoxy-D-xylulose 5-phosphate reductoisomerase	Q55663	Synechocystis sp. (strain PCC 6803 / Kazusa)	Predicted (SEA)	1.16774
Click to view 3D structure	Cytosol aminopeptidase	P28838	Humans	Predicted (SEA)	275.975
Click to view 3D structure	1-deoxy-D-xylulose 5-phosphate reductoisomerase	W8T2T2	Escherichia coli	Predicted (SEA)	0.856341
Click to view 3D structure	Imidazoleglycerol-phosphate dehydratase	P0CO23	Cryptococcus neoformans var. neoformans B-3501A	Predicted (SEA)	1.32344
Click to view 3D structure	1-deoxy-D-xylulose 5-phosphate reductoisomerase	A0QVH7	Mycobacterium smegmatis (strain ATCC 700084 / mc(2)155)	Predicted (SEA)	1.16774
Click to view 3D structure	Metabotropic glutamate receptor 4	Q14833	Humans	Predicted (SEA)	477.916
Click to view 3D structure	Glucose-6-phosphate isomerase	Q9N1E2	Oryctolagus cuniculus	Predicted (SEA)	1.16774
Click to view 3D structure	Type IV secretion-like conjugative transfer relaxase protein TraI	B1LRJ1	Escherichia coli (strain SMS-3-5 / SECEC)	Predicted (SEA)	0.389246
Click to view 3D structure	Aminopeptidase N	P15144	Humans	Predicted (SEA)	514.505
Click to view 3D structure	1-deoxy-D-xylulose 5-phosphate reductoisomerase	P45568	Escherichia coli (strain K12)	Predicted (SEA)	4.67095
Click to view 3D structure	Farnesyl pyrophosphate synthase	Q0GKD7	Leishmania donovani	Predicted (SEA)	16.8154
Click to view 3D structure	Glutamate--cysteine ligase catalytic subunit	P48506	Humans	Predicted (SEA)	8.48557
Click to view 3D structure	Fructose-bisphosphate aldolase A	P00883	Oryctolagus cuniculus	Predicted (SEA)	0.934191