ContaminantDB: Sulfuric acid, monooctyl ester, sodium salt

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:17:55 UTC

Update Date

2016-11-09 01:14:09 UTC

Accession Number

CHEM010179

Identification

Common Name

Sulfuric acid, monooctyl ester, sodium salt

Class

Small Molecule

Description

Contaminant Sources

FooDB Chemicals
HPV EPA Chemicals
OECD HPV Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Disodium sulfate	ChEBI
Disodium sulphate	ChEBI
Na2SO4	ChEBI
Natriumsulfat	ChEBI
Salt cake	ChEBI
Sodium sulfate, anhydrous	ChEBI
Sodium sulphate	ChEBI
Sodium sulfate, dried	Kegg
Disodium sulfuric acid	Generator
Disodium sulphuric acid	Generator
Natriumsulphat	Generator
Sodium sulfuric acid, anhydrous	Generator
Sodium sulphate, anhydrous	Generator
Sodium sulphuric acid, anhydrous	Generator
Sodium sulfuric acid	Generator
Sodium sulphuric acid	Generator
Sodium sulfuric acid, dried	Generator
Sodium sulphate, dried	Generator
Sodium sulphuric acid, dried	Generator
Mirabilitum	MeSH
Natrii sulphas	MeSH
Sodium hydrosulfate	MeSH
Mangxiao	MeSH
Sulfuric acid, monosodium salt	MeSH
Sodium sulfate, decahydrate	MeSH
Puxiao	MeSH
Sodium bisulfate	MeSH
Sodium bisulfate, monohydrate	MeSH
Sodium sulfate, 35S-labeled CPD	MeSH
Thenardite	MeSH

Chemical Formula

Na₂O₄S

Average Molecular Mass

142.042 g/mol

Monoisotopic Mass

141.931 g/mol

CAS Registry Number

142-31-4

IUPAC Name

disodium sulfate

Traditional Name

disodium sulfate

SMILES

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

InChI Identifier

InChI=1S/2Na.H2O4S/c;;1-5(2,3)4/h;;(H2,1,2,3,4)/q2*+1;/p-2

InChI Key

PMZURENOXWZQFD-UHFFFAOYSA-L

Chemical Taxonomy

Description

belongs to the class of inorganic compounds known as alkali metal sulfates. These are inorganic compounds in which the largest oxoanion is sulfate, 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 sulfates

Direct Parent

Alkali metal sulfates

Alternative Parents

Substituents

Alkali metal sulfate
Inorganic sodium salt
Inorganic oxide
Inorganic salt

Molecular Framework

Not Available

External Descriptors

inorganic sodium salt (CHEBI:32149 )

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	-0.84	ChemAxon
pKa (Strongest Acidic)	-3	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	0	ChemAxon
Refractivity	11.53 m³·mol⁻¹	ChemAxon
Polarizability	5.81 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	splash10-0006-0900000000-1f5f53c7d5c9bceafb1c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0900000000-08f33d39631ba2503332	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0900000000-1a84dc66b40a055bfb90	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fdo-2900000000-5a560e948deba559efaf	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

DB09472

HMDB ID

HMDB0303546

FooDB ID

FDB015433

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

22844

ChEBI ID

32149

PubChem Compound ID

Not Available

Kegg Compound ID

C13199

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Sulfuric acid, monooctyl ester, sodium salt (CHEM010179)

Structure for CHEM010179: Sulfuric acid, monooctyl ester, sodium salt