ContaminantDB: ANISE, STAR (ILLICIUM VERUM HOOK, F.)

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:54:27 UTC

Update Date

2016-11-09 01:09:25 UTC

Accession Number

CHEM004752

Identification

Common Name

ANISE, STAR (ILLICIUM VERUM HOOK, F.)

Class

Small Molecule

Description

An inorganic sodium salt having silicate as the counterion.

Contaminant Sources

EAFUS Chemicals
HPV EPA Chemicals
OECD HPV Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Sodium metasilicate	ChEBI
Sodium polysilicate	ChEBI
Sodium sesquisilicate	ChEBI
Sodium silicate glass	ChEBI
Sodium siliconate	ChEBI
Sodium metasilicic acid	Generator
Sodium polysilicic acid	Generator
Sodium sesquisilicic acid	Generator
Sodium silicic acid glass	Generator
Sodium siliconic acid	Generator
Sodium silicic acid	Generator
Monosodium metasilicate	MeSH
Sodium metasilicate nonahydrate	MeSH

Chemical Formula

Na₂O₃Si

Average Molecular Mass

122.062 g/mol

Monoisotopic Mass

121.941 g/mol

CAS Registry Number

977052-16-6

IUPAC Name

disodium oxosilanebis(olate)

Traditional Name

disodium oxosilanebis(olate)

SMILES

[Na+].[Na+].[O-][Si]([O-])=O

InChI Identifier

InChI=1S/2Na.O3Si/c;;1-4(2)3/q2*+1;-2

InChI Key

NTHWMYGWWRZVTN-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Inorganic compounds

Super Class

Mixed metal/non-metal compounds

Class

Alkali metal oxoanionic compounds

Sub Class

Alkali metal silicates

Direct Parent

Alkali metal silicates

Alternative Parents

Substituents

Silicate
Alkali metal silicate
Inorganic sodium salt
Inorganic oxide
Inorganic salt
Inorganic metalloid salt

Molecular Framework

Not Available

External Descriptors

inorganic sodium salt (CHEBI:60720 )

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	-1.4	ChemAxon
pKa (Strongest Acidic)	2.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	63.19 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	4.33 m³·mol⁻¹	ChemAxon
Polarizability	4.22 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	splash10-00di-0900000000-9d078110112c5337a2d8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0900000000-f81d4b159788e2dc2582	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-7900000000-fed9da6aa8c46cdc21e9	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

Sodium_silicate

Chemspider ID

Not Available

ChEBI ID

60720

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

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=8991630

ANISE, STAR (ILLICIUM VERUM HOOK, F.) (CHEM004752)

Structure for CHEM004752: ANISE, STAR (ILLICIUM VERUM HOOK, F.)