ContaminantDB: SODIUM SESQUICARBONATE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:26:54 UTC

Update Date

2016-11-09 01:09:56 UTC

Accession Number

CHEM007524

Identification

Common Name

SODIUM SESQUICARBONATE

Class

Small Molecule

Description

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Disodium carbonate	ChEBI
Na2co3	ChEBI
Natriumkarbonat	ChEBI
Sodium carbonate, dried	Kegg
Disodium carbonic acid	Generator
Sodium carbonic acid, dried	Generator
Sodium carbonic acid	Generator
Sodium carbonate decahydrate	MeSH
Sodium carbonate (2:3), dihydrate	MeSH
Disodium carbonate, 14C-labeled CPD	MeSH
Disodium carbonate, monohydrate	MeSH
Monosodium carbonate, 14C-labeled CPD	MeSH
Monosodium carbonate, monohydrate	MeSH
Sodium carbonate, hydrate	MeSH
Disodium carbonate, heptahydrate	MeSH
Sodium carbonate (4:5)	MeSH

Chemical Formula

CNa₂O₃

Average Molecular Mass

105.988 g/mol

Monoisotopic Mass

105.964 g/mol

CAS Registry Number

533-96-0

IUPAC Name

disodium carbonate

Traditional Name

disodium carbonate

SMILES

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

InChI Identifier

InChI=1S/CH2O3.2Na/c2-1(3)4;;/h(H2,2,3,4);;/q;2*+1/p-2

InChI Key

CDBYLPFSWZWCQE-UHFFFAOYSA-L

Chemical Taxonomy

Description

belongs to the class of organic compounds known as organic carbonic acids. Organic carbonic acids are compounds comprising the carbonic acid functional group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic carbonic acids and derivatives

Sub Class

Organic carbonic acids

Direct Parent

Organic carbonic acids

Alternative Parents

Substituents

Carbonate salt
Carbonic acid
Organic alkali metal salt
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organic sodium salt
Organic salt
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

carbonate salt (CHEBI:29377 )
organic sodium salt (CHEBI:29377 )

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	607 g/L	ALOGPS
logP	-0.34	ALOGPS
logP	0.25	ChemAxon
logS	0.76	ALOGPS
pKa (Strongest Acidic)	6.05	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	31.17 m³·mol⁻¹	ChemAxon
Polarizability	3.52 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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-0900000000-9c5ce89b0d51807771b9	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

DB09460

HMDB ID

HMDB0303516

FooDB ID

FDB015391

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

9916

ChEBI ID

29377

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

SODIUM SESQUICARBONATE (CHEM007524)

Structure for CHEM007524: SODIUM SESQUICARBONATE