ContaminantDB: Erionite

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

Record Information

Version

1.0

Creation Date

2016-05-20 16:18:22 UTC

Update Date

2016-11-09 01:15:20 UTC

Accession Number

CHEM016188

Identification

Common Name

Erionite

Class

Small Molecule

Description

Contaminant Sources

IARC Carcinogens Group 1

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Na-erionite	MeSH
Erionite, dealuminated	MeSH
Erionite (cakna(al2Si7O18)2.14H2O)	MeSH
Erionite	MeSH
Aluminium(3+) ion calcium potassium sodium triacontahydric acid {[oxido(oxo)silyl]oxy}silanoylolic acid oxidandiide	Generator

Chemical Formula

AlCaH₆₀KNaO₃₆Si₂

Average Molecular Mass

821.760 g/mol

Monoisotopic Mass

821.136 g/mol

CAS Registry Number

66733-21-9

IUPAC Name

aluminium(3+) ion calcium potassium sodium triacontahydrate {[oxido(oxo)silyl]oxy}silanoylolate oxidandiide

Traditional Name

aluminium(3+) ion calcium potassium sodium triacontahydrate {[oxido(oxo)silyl]oxy}silanoylolate oxidandiide

SMILES

O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[O--].[Na+].[Al+3].[K+].[Ca++].[O-][Si](=O)O[Si]([O-])=O

InChI Identifier

InChI=1S/Al.Ca.K.Na.O5Si2.30H2O.O/c;;;;1-6(2)5-7(3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;;;;;30*1H2;/q+3;+2;2*+1;-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;-2

InChI Key

AQTSNQQRPNNYRB-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of inorganic compounds known as post-transition metal silicates. These are inorganic compounds in which the largest oxoanion is silicate, and in which the heaviest atom not in an oxoanion is a post-transition metal.

Kingdom

Inorganic compounds

Super Class

Mixed metal/non-metal compounds

Class

Post-transition metal oxoanionic compounds

Sub Class

Post-transition metal silicates

Direct Parent

Post-transition metal silicates

Alternative Parents

Substituents

Post-transition metal silicate
Silicate
Inorganic calcium salt
Inorganic sodium salt
Inorganic post-transition metal salt
Inorganic oxide
Inorganic salt
Inorganic metalloid 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
Water Solubility	53.6 g/L	ALOGPS
logP	0.06	ALOGPS
logP	-1.4	ChemAxon
logS	-0.58	ALOGPS
pKa (Strongest Acidic)	2.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	89.49 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	7.12 m³·mol⁻¹	ChemAxon
Polarizability	7.65 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

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

61565

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

Erionite (CHEM016188)

Structure for CHEM016188: Erionite