ContaminantDB: DISODIUM SUCCINATE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:02:44 UTC

Update Date

2016-11-09 01:09:33 UTC

Accession Number

CHEM005482

Identification

Common Name

DISODIUM SUCCINATE

Class

Small Molecule

Description

A sodium salt that is the disodium salt of succinic acid. The hexahydrate form is used as an ingredient of topical preparations for the treatment of cataract.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
OECD HPV Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Anhydrous disodium succinate	ChEBI
Anhydrous sodium succinate	ChEBI
Disodium succinate (anh.)	ChEBI
Disodium succinate (anhydrous)	ChEBI
Succinic acid disodium salt	ChEBI
Anhydrous disodium succinic acid	Generator
Anhydrous sodium succinic acid	Generator
Disodium succinic acid (anh.)	Generator
Disodium succinic acid (anhydrous)	Generator
Succinate disodium salt	Generator
Disodium succinic acid	Generator

Chemical Formula

C₄H₄Na₂O₄

Average Molecular Mass

162.052 g/mol

Monoisotopic Mass

161.990 g/mol

CAS Registry Number

150-90-3

IUPAC Name

disodium butanedioate

Traditional Name

disodium succinate

SMILES

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

InChI Identifier

InChI=1S/C4H6O4.2Na/c5-3(6)1-2-4(7)8;;/h1-2H2,(H,5,6)(H,7,8);;/q;2*+1/p-2

InChI Key

ZDQYSKICYIVCPN-UHFFFAOYSA-L

Chemical Taxonomy

Description

belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Dicarboxylic acids and derivatives

Direct Parent

Dicarboxylic acids and derivatives

Alternative Parents

Substituents

Fatty acid
Dicarboxylic acid or derivatives
Carboxylic acid salt
Organic alkali metal salt
Carboxylic acid
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

sodium salt (CHEBI:63675 )

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	232 g/L	ALOGPS
logP	-0.15	ALOGPS
logP	-0.4	ChemAxon
logS	0.15	ALOGPS
pKa (Strongest Acidic)	3.55	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	80.26 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	45.21 m³·mol⁻¹	ChemAxon
Polarizability	9.33 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	splash10-03xv-9300000000-5f4058e824ff08fb42ed	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03k9-1900000000-b1470edac5f1668daf62	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-4900000000-92b9ee0f7dd448aaef89	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-056s-9000000000-85fbfc80e358a8fbf2e7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-608eda33a829a70b88e8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0900000000-608eda33a829a70b88e8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-0900000000-608eda33a829a70b88e8	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

HMDB0037128

FooDB ID

FDB016122

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

63675

PubChem Compound ID

9020

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

DISODIUM SUCCINATE (CHEM005482)

Structure for CHEM005482: DISODIUM SUCCINATE