ContaminantDB: Tiludronate disodium

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

Record Information

Version

1.0

Creation Date

2016-05-22 06:35:39 UTC

Update Date

2016-11-09 01:16:05 UTC

Accession Number

CHEM019862

Identification

Common Name

Tiludronate disodium

Class

Small Molecule

Description

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Skelid	Kegg
TILUDRONic acid disodium	Generator
(Chloro-4-phenyl)thiomethylene biphosphonate	MeSH
CL2SMBP	MeSH
Tiludronic acid	MeSH
(Chloro-4-phenyl)thiomethylene bisphosphonate	MeSH
(4-Chlorophenyl)thiomethylene bisphosphonic acid	MeSH
Tiludronate	MeSH
Disodium;[(4-chlorophenyl)sulfanyl-[hydroxy(oxido)phosphoryl]methyl]-hydroxyphosphinic acid	Generator
Disodium;[(4-chlorophenyl)sulphanyl-[hydroxy(oxido)phosphoryl]methyl]-hydroxyphosphinate	Generator
Disodium;[(4-chlorophenyl)sulphanyl-[hydroxy(oxido)phosphoryl]methyl]-hydroxyphosphinic acid	Generator
Tiludronate disodium	MeSH
Disodium {[(4-chlorophenyl)sulfanyl](phosphono)methyl}phosphonic acid	Generator
Disodium {[(4-chlorophenyl)sulphanyl](phosphono)methyl}phosphonate	Generator
Disodium {[(4-chlorophenyl)sulphanyl](phosphono)methyl}phosphonic acid	Generator

Chemical Formula

C₇H₇ClNa₂O₆P₂S

Average Molecular Mass

362.560 g/mol

Monoisotopic Mass

361.892 g/mol

CAS Registry Number

149845-07-8

IUPAC Name

disodium {[(4-chlorophenyl)sulfanyl](phosphono)methyl}phosphonate

Traditional Name

disodium [(4-chlorophenyl)sulfanyl](phosphono)methylphosphonate

SMILES

[Na+].[Na+].OP(O)(=O)C(SC1=CC=C(Cl)C=C1)P([O-])([O-])=O

InChI Identifier

InChI=1S/C7H9ClO6P2S.2Na/c8-5-1-3-6(4-2-5)17-7(15(9,10)11)16(12,13)14;;/h1-4,7H,(H2,9,10,11)(H2,12,13,14);;/q;2*+1/p-2

InChI Key

SKUHWSDHMJMHIW-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
Aryl thioether
Thiophenol ether
Chlorobenzene
Halobenzene
Alkylarylthioether
Monocyclic benzene moiety
Aryl halide
Benzenoid
Aryl chloride
Organophosphonic acid
Organic alkali metal salt
Organic metal halide
Sulfenyl compound
Thioether
Organic sodium salt
Organophosphorus compound
Organochloride
Organosulfur compound
Organohalogen compound
Organopnictogen compound
Organic oxygen compound
Organic salt
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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

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	9.01 g/L	ALOGPS
logP	1.25	ALOGPS
logP	1.32	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	1.03	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	120.72 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	62.86 m³·mol⁻¹	ChemAxon
Polarizability	24.38 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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	splash10-03di-1009000000-caf06505b26ae14f7cb4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03k9-0291000000-7139eb22de3cec97cab9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00dl-9410000000-c270be7306cbb0964f2c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0009000000-43ae110c313a3a322c8c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0009000000-43ae110c313a3a322c8c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-0009000000-43ae110c313a3a322c8c	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

DBSALT000411

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

60936

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

Tiludronate disodium (CHEM019862)

Structure for CHEM019862: Tiludronate disodium