ContaminantDB: Clodronic acid, disodium salt

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:04:07 UTC

Update Date

2016-11-09 01:15:45 UTC

Accession Number

CHEM018211

Identification

Common Name

Clodronic acid, disodium salt

Class

Small Molecule

Description

The disodium salt of clodronic acid. It inhibits bone resorption and soft tissue calcification, and is used (generally as the tetrahydrate) as an adjunct in the treatment of severe hypercalcaemia associated with malignancy, and in the management of osteolytic lesions and bone pain associated with skeletal metastases.

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Clodronate disodium	ChEBI
Clodronate sodium	ChEBI
Disodium (dichloromethylene)bisphosphonate	ChEBI
Disodium (dichloromethylene)diphosphonate	ChEBI
Disodium clodronate	ChEBI
Disodium dichloromethylene diphosphonate	ChEBI
Disodium dihydrogen (dichloromethylene)diphosphonate	ChEBI
Sodium clodronate	ChEBI
Bonefos	Kegg
Clodronic acid disodium	Generator
Clodronic acid sodium	Generator
Disodium (dichloromethylene)bisphosphonic acid	Generator
Disodium (dichloromethylene)diphosphonic acid	Generator
Disodium clodronic acid	Generator
Disodium dichloromethylene diphosphonic acid	Generator
Disodium dihydrogen (dichloromethylene)diphosphonic acid	Generator
Sodium clodronic acid	Generator
Clodronate disodium salt	Generator
Diphosphonate, dichloromethylene	MeSH
Clodronate	MeSH
Dichloromethanediphosphonic acid	MeSH
Dichloromethylene diphosphonate	MeSH
Sodium, clodronate	MeSH
Biphosphonate, dichloromethylene	MeSH
Diphosphonate, dichloromethane	MeSH
Disodium, clodronate	MeSH
Acid, dichloromethanediphosphonic	MeSH
Acid, clodronic	MeSH
Clodronic acid	MeSH
Dichloromethane diphosphonate	MeSH
Dichloromethylenebisphosphonate	MeSH
CL2MDP	MeSH
Dichloromethylene biphosphonate	MeSH
Dichloromethanediphosphonate	MeSH

Chemical Formula

CH₂Cl₂Na₂O₆P₂

Average Molecular Mass

288.850 g/mol

Monoisotopic Mass

287.850 g/mol

CAS Registry Number

22560-50-5

IUPAC Name

disodium [dichloro(phosphono)methyl]phosphonate

Traditional Name

disodium dichloro(phosphono)methylphosphonate

SMILES

[Na+].[Na+].OP(O)(=O)C(Cl)(Cl)P([O-])([O-])=O

InChI Identifier

InChI=1S/CH4Cl2O6P2.2Na/c2-1(3,10(4,5)6)11(7,8)9;;/h(H2,4,5,6)(H2,7,8,9);;/q;2*+1/p-2

InChI Key

HJKBJIYDJLVSAO-UHFFFAOYSA-L

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 metal halide
Organic alkali metal salt
Alkyl chloride
Hydrocarbon derivative
Organic oxide
Organic sodium salt
Organic salt
Organophosphorus compound
Organochloride
Organopnictogen compound
Organohalogen compound
Organic oxygen compound
Alkyl halide
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

one-carbon compound (CHEBI:59586 )
organic sodium salt (CHEBI:59586 )

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	21.7 g/L	ALOGPS
logP	0.84	ALOGPS
logP	-0.067	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	0.62	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	120.72 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	35.97 m³·mol⁻¹	ChemAxon
Polarizability	14.38 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	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	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-1090000000-3d69de93bdbe76cfa6f4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000j-0930000000-33070de90fc2af0898e4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fkc-9300000000-ee64e5665128fb1a7d12	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0090000000-cc2e4e0287234f1ed3b7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0090000000-cc2e4e0287234f1ed3b7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-0090000000-cc2e4e0287234f1ed3b7	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

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

59586

PubChem Compound ID

31195

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

Clodronic acid, disodium salt (CHEM018211)

Structure for CHEM018211: Clodronic acid, disodium salt