Record Information
Version1.0
Creation date2010-04-08 22:04:48 UTC
Update date2018-05-28 18:38:56 UTC
Primary IDFDB001018
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameEtidronic acid
DescriptionFood contaminant arising from its use as a boiler water additive for prepn. of steam used in food processing. Component of antimicrobial washes for poultry carcasses and fruit Etidronic acid is a first generation (non-nitrogenous) bisphosphonate in the same family as clodronate and tiludronate. Etidronic acid affects calcium metabolism and inhibits bone resorption and soft tissue calcification. Of the etidronic acid that is resorbed (from oral preparation) or infused (for intravenous drugs), about 50% is excreted unchanged by the kidney. The remainder has a very high affinity for bone tissue, and is rapidly absorbed onto the bone surface. Etidronic acid has been shown to prevent or delay skeletal-related events and decrease bone pain as well as normalize calcium levels in the presence of hypercalcemia.
CAS Number7414-83-7
Structure
Thumb
Synonyms
SynonymSource
(1-Hydroxyethylene)diphosphonic acidChEBI
(1-Hydroxyethylidene)bis(phosphonic acid)ChEBI
(1-Hydroxyethylidene)bisphosphonic acidChEBI
(1-Hydroxyethylidene)diphosphonic acidChEBI
(Hydroxyethylidene)diphosphonic acidChEBI
1,1,1-Ethanetriol diphosphonateChEBI
1-Hydroxy-1,1-diphosphonoethaneChEBI
1-Hydroxyethane-1,1-bisphosphonic acidChEBI
1-Hydroxyethane-1,1-diphosphonateChEBI
1-Hydroxyethane-1,1-diphosphonic acidChEBI
1-Hydroxyethanediphosphonic acidChEBI
1-Hydroxyethylidene-1,1-bisphosphonateChEBI
1-Hydroxyethylidene-1,1-diphosphonic acidChEBI
Acetodiphosphonic acidChEBI
Acide etidroniqueChEBI
Acido etidronicoChEBI
Acidum etidronicumChEBI
EHDPChEBI
Ethane-1-hydroxy-1,1-bisphosphonic acidChEBI
Ethane-1-hydroxy-1,1-diphosphonateChEBI
Ethane-1-hydroxy-1,1-diphosphonic acidChEBI
EtidronateChEBI
EtidronsaeureChEBI
HEDPChEBI
Hydroxyethanediphosphonic acidChEBI
Oxyethylidenediphosphonic acidChEBI
Ethane-1-hydroxy-1,1-bisphosphonateKegg
(1-Hydroxyethylene)diphosphonateGenerator
(1-Hydroxyethylidene)bis(phosphonate)Generator
(1-Hydroxyethylidene)bisphosphonateGenerator
(1-Hydroxyethylidene)diphosphonateGenerator
(Hydroxyethylidene)diphosphonateGenerator
1,1,1-Ethanetriol diphosphonic acidGenerator
1-Hydroxyethane-1,1-bisphosphonateGenerator
1-HydroxyethanediphosphonateGenerator
1-Hydroxyethylidene-1,1-bisphosphonic acidGenerator
1-Hydroxyethylidene-1,1-diphosphonateGenerator
AcetodiphosphonateGenerator
HydroxyethanediphosphonateGenerator
OxyethylidenediphosphonateGenerator
Etidronate disodiumHMDB
1 Hydroxyethane 1,1 diphosphonateHMDB
1,1 HydroxyethylenediphosphonateHMDB
Dicalcium ehdpHMDB
Dicalcium etidronateHMDB
Diphosphonic acid, hydroxyethylideneHMDB
Etidronate, sodiumHMDB
Hydroxyethylidene diphosphonic acidHMDB
Sodium etidronateHMDB
XidiphonHMDB
(1-Hydroxyethylene)diphosphonic acid, tetrapotassium saltHMDB
DidronelHMDB
Disodium 1-hydroxyethylene diphosphonateHMDB
EthanehydroxydiphosphonateHMDB
EthanehydroxyphosphateHMDB
Salt etidronate, tetrapotassiumHMDB
1 Hydroxyethylidene 1,1 bisphosphonateHMDB
1,1-HydroxyethylenediphosphonateHMDB
Diphosphonate, disodium 1-hydroxyethyleneHMDB
Disodium 1 hydroxyethylene diphosphonateHMDB
EHDP, dicalciumHMDB
Etidronate, disodiumHMDB
Etidronate, tetrapotassium saltHMDB
Phosphonic acid, (1-hydroxyethylidene)bis-, disodium saltHMDB
Tetrapotassium salt etidronateHMDB
XidifonHMDB
XydiphoneHMDB
1-Hydroxyethylene diphosphonate, disodiumHMDB
Disodium etidronateHMDB
Etidronate, dicalciumHMDB
HEDSPAHMDB
(1-hydroxy-1-phosphonoethyl)phosphonic acidbiospider
(1-hydroxyethane-1,1-diyl)bis(phosphonic acid)biospider
(1-Hydroxyethylene)dionateGenerator
(1-Hydroxyethylene)dionic acidChEBI
(1-Hydroxyethylidene)bis(onate)Generator
(1-Hydroxyethylidene)bis(onic acid)ChEBI
(1-Hydroxyethylidene)bisonateGenerator
(1-Hydroxyethylidene)bisonic acidChEBI
(1-Hydroxyethylidene)bisphosphonic acid, 9CIdb_source
(1-Hydroxyethylidene)dionateGenerator
(1-Hydroxyethylidene)dionic acidChEBI
(1-Hydroxyethylidene)diphoshonic acidbiospider
(Hydroxyethylidene)dionateGenerator
(Hydroxyethylidene)dionic acidChEBI
(hydroxyethylidene)diphosphonic acidbiospider
1-Hydroxy-1,1-dionoethaneChEBI
1-Hydroxyethane-1, 1-bisphosphonic acidbiospider
1-Hydroxyethane-1,1-bisonateGenerator
1-Hydroxyethane-1,1-bisonic acidChEBI
1-Hydroxyethane-1,1-dionateChEBI
1-Hydroxyethane-1,1-dionic acidChEBI
1-Hydroxyethane-1,1,-diphosphonic acidbiospider
1-HydroxyethanedionateGenerator
1-Hydroxyethanedionic acidChEBI
1-Hydroxyethylidene-1, 1-diphosphonic acidbiospider
1-Hydroxyethylidene-1,1-biphosphonatebiospider
1-Hydroxyethylidene-1,1-bisonateChEBI
1-Hydroxyethylidene-1,1-bisonic acidGenerator
1-Hydroxyethylidene-1,1-dionateGenerator
1-Hydroxyethylidene-1,1-dionic acidChEBI
1-Hydroxyethylidenediphosphonic acidbiospider
1,1,1-Ethanetriol dionateChEBI
1,1,1-Ethanetriol dionic acidGenerator
AcetodionateGenerator
Acetodionic acidChEBI
Dequest 2010db_source
Dequest 2015db_source
Dequest Z 010biospider
Diphosphonate (base)biospider
Ethane-1-hydroxy-1, 1-diphosphonatebiospider
Ethane-1-hydroxy-1,1-bisonateGenerator
Ethane-1-hydroxy-1,1-bisonic acidChEBI
Ethane-1-hydroxy-1,1-dionateChEBI
Ethane-1-hydroxy-1,1-dionic acidChEBI
Etidronic acidbiospider
Etidronic acid (usan/inn)biospider
Etidronic acid [usan:inn:ban]biospider
Etidronic acid monohydratebiospider
Etidronic acid, BAN, INN, USANdb_source
Etidronic acid(usan)biospider
Ferrofos 510biospider
HEBPdb_source
Hydroxyethane-1,1-diphosphonic acidbiospider
HydroxyethanedionateGenerator
Hydroxyethanedionic acidChEBI
Ksidifondb_source
OxyethylidenedionateGenerator
Oxyethylidenedionic acidChEBI
Phosphonic acid, (1-hydroxyethylidene)bis-biospider
Phosphonic acid, (1-hydroxyethylidene)di-biospider
Phosphonic acid, 1-hydroxy-1,1-ethanediyl esterbiospider
Phosphonic acid, P,P'-(1-hydroxyethylidene)bis-biospider
Turpinal SLbiospider
Xidiphonedb_source
Predicted Properties
PropertyValueSource
Water Solubility11.5 g/LALOGPS
logP-0.77ALOGPS
logP-2.3ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)0.7ChemAxon
pKa (Strongest Basic)-5.1ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area135.29 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity34.51 m³·mol⁻¹ChemAxon
Polarizability13.97 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC2H8O7P2
IUPAC name(1-hydroxy-1-phosphonoethyl)phosphonic acid
InChI IdentifierInChI=1S/C2H8O7P2/c1-2(3,10(4,5)6)11(7,8)9/h3H,1H3,(H2,4,5,6)(H2,7,8,9)
InChI KeyDBVJJBKOTRCVKF-UHFFFAOYSA-N
Isomeric SMILESCC(O)(P(O)(O)=O)P(O)(O)=O
Average Molecular Weight206.027
Monoisotopic Molecular Weight205.974526594
Classification
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.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic phosphonic acids and derivatives
Sub ClassBisphosphonates
Direct ParentBisphosphonates
Alternative Parents
Substituents
  • Bisphosphonate
  • Organophosphonic acid
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organophosphorus compound
  • Organooxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
OntologyShould have ontology for this compound
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionC 11.66%; H 3.91%; O 54.36%; P 30.07%DFC
Melting PointMp 105°DFC
Boiling PointNot Available
Experimental Water Solubility690 mg/mL at 20 oCMERCK INDEX (1996)
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9310000000-2caef035e19867df64bfView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9540000000-38ec250196bc1c488215View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-0a4i-0090000000-a9f75f8364e22febc69eView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-0a4i-0190000000-7e7c121eec680994473eView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-0a4i-0390000000-f6ab7574deae5f44d8b4View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-08j0-9620000000-0618a9cfbf1724258f3bView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-03di-9100000000-cfaba7073e26e33fa329View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a6r-0960000000-dc95e917c594d7c69a00View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0560-6900000000-42d2a2563e015073e66bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-9300000000-995ddbe23b852a05ae3bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udr-2980000000-d59d8cb7d24ab907283dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fni-4920000000-15809f5e174b6322f374View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0059-9100000000-9b55901243a14d80a6f7View in MoNA
ChemSpider ID3189
ChEMBL IDCHEMBL871
KEGG Compound IDC07736
Pubchem Compound ID3305
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDDB01077
HMDB IDHMDB15210
CRC / DFC (Dictionary of Food Compounds) IDBPC55-N:BPC55-N
EAFUS ID1748
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET ID911
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
Enzymes
NameGene NameUniProt ID
V-type proton ATPase catalytic subunit AATP6V1AP38606
Receptor-type tyrosine-protein phosphatase SPTPRSQ13332
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference