ContaminantDB: Hydroxyapatite

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:12:12 UTC

Update Date

2016-11-09 01:14:05 UTC

Accession Number

CHEM009849

Identification

Common Name

Hydroxyapatite

Class

Small Molecule

Description

Not Available

Contaminant Sources

FooDB Chemicals
HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Alveograf	Kegg
Pentacalcium hydroxide triphosphoric acid	Generator
Calcium hydroxide phosphoric acid	Generator
Calcium hydroxyapatite	MeSH
Osprovit	MeSH
Osteogen	MeSH
Calcitite	MeSH
Interpore 200	MeSH
Interpore 500	MeSH
Ossein hydroxyapatite compound	MeSH
Ossein-hydroxyapatite compound	MeSH
Hydroxyapatite	MeSH
Hydroxyapatite, calcium	MeSH
Hydroxylapatite	MeSH
Periograf	MeSH
Interpore-500	MeSH
Interpore-200	MeSH
Interpore200	MeSH
Ossopan	MeSH
Interpore500	MeSH
Durapatite	MeSH

Chemical Formula

Ca₅HO₁₃P₃

Average Molecular Mass

502.311 g/mol

Monoisotopic Mass

501.676 g/mol

CAS Registry Number

1306-06-5

IUPAC Name

pentacalcium hydroxide triphosphate

Traditional Name

pentacalcium hydroxide triphosphate

SMILES

[OH-].[Ca++].[Ca++].[Ca++].[Ca++].[Ca++].[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O

InChI Identifier

InChI=1S/5Ca.3H3O4P.H2O/c;;;;;3*1-5(2,3)4;/h;;;;;3*(H3,1,2,3,4);1H2/q5*+2;;;;/p-10

InChI Key

XYJRXVWERLGGKC-UHFFFAOYSA-D

Chemical Taxonomy

Description

belongs to the class of inorganic compounds known as alkaline earth metal phosphates. These are inorganic compounds in which the largest oxoanion is phosphate, and in which the heaviest atom not in an oxoanion is an alkaline earth metal.

Kingdom

Inorganic compounds

Super Class

Mixed metal/non-metal compounds

Class

Alkaline earth metal oxoanionic compounds

Sub Class

Alkaline earth metal phosphates

Direct Parent

Alkaline earth metal phosphates

Alternative Parents

Substituents

Alkaline earth metal phosphate
Inorganic calcium salt
Inorganic hydride
Inorganic oxide
Inorganic salt

Molecular Framework

Not Available

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
logP	-1	ChemAxon
pKa (Strongest Acidic)	1.8	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	86.25 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	11.29 m³·mol⁻¹	ChemAxon
Polarizability	4.93 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

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

HMDB0303433

FooDB ID

FDB013373

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

14098

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

Not Available

Hydroxyapatite (CHEM009849)

Structure for CHEM009849: Hydroxyapatite