ContaminantDB: AMMONIUM SULFATE

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:54:01 UTC

Update Date

2016-11-09 01:09:24 UTC

Accession Number

CHEM004713

Identification

Common Name

AMMONIUM SULFATE

Class

Small Molecule

Description

An inorganic sulfate salt obtained by reaction of sulfuric acid with two equivalents of ammonia. A high-melting (decomposes above 280degreeC) white solid which is very soluble in water (70.6 g/100 g water at 0degreeC; 103.8 g/100 g water at 100degreeC), it is widely used as a fertilizer for alkaline soils.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HPV EPA Chemicals
OECD HPV Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(NH4)2SO4	ChEBI
Ammonium sulfate (2:1)	ChEBI
Ammonium sulphate	ChEBI
Diammonium sulfate	ChEBI
Mascagnite	ChEBI
Sulfuric acid ammonium salt (1:2)	ChEBI
Sulfuric acid, diammonium salt	ChEBI
Sulphate OF ammonia	ChEBI
Ammonium sulfuric acid (2:1)	Generator
Ammonium sulphate (2:1)	Generator
Ammonium sulphuric acid (2:1)	Generator
Ammonium sulfuric acid	Generator
Ammonium sulphuric acid	Generator
Diammonium sulfuric acid	Generator
Diammonium sulphate	Generator
Diammonium sulphuric acid	Generator
Sulfate ammonium salt (1:2)	Generator
Sulphate ammonium salt (1:2)	Generator
Sulphuric acid ammonium salt (1:2)	Generator
Sulfate, diammonium salt	Generator
Sulphate, diammonium salt	Generator
Sulphuric acid, diammonium salt	Generator
Sulfate OF ammonia	Generator
Sulfuric acid OF ammonia	Generator
Sulphuric acid OF ammonia	Generator

Chemical Formula

H₈N₂O₄S

Average Molecular Mass

132.140 g/mol

Monoisotopic Mass

132.020 g/mol

CAS Registry Number

7783-20-2

IUPAC Name

diammonium sulfate

Traditional Name

diammonium sulfate

SMILES

[NH4+].[NH4+].[O-]S([O-])(=O)=O

InChI Identifier

InChI=1S/2H3N.H2O4S/c;;1-5(2,3)4/h2*1H3;(H2,1,2,3,4)

InChI Key

BFNBIHQBYMNNAN-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of inorganic compounds known as non-metal sulfates. These are inorganic non-metallic compounds containing a sulfate as its largest oxoanion.

Kingdom

Inorganic compounds

Super Class

Homogeneous non-metal compounds

Class

Non-metal oxoanionic compounds

Sub Class

Non-metal sulfates

Direct Parent

Non-metal sulfates

Alternative Parents

Substituents

Non-metal sulfate
Sulfuric acid
Inorganic oxide

Molecular Framework

Not Available

External Descriptors

ammonium salt (CHEBI:62946 )
inorganic sulfate salt (CHEBI:62946 )

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	splash10-001i-0900000000-7c310900db69731420a2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0900000000-7b6d068954160dad4f73	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0900000000-7b6d068954160dad4f73	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-0900000000-7b6d068954160dad4f73	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0900000000-c0b82682f45f6816a2c7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0900000000-c0b82682f45f6816a2c7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-0900000000-c0b82682f45f6816a2c7	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

HMDB0037237

FooDB ID

FDB016245

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

NH42SO4

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Ammonium_sulfate

Chemspider ID

Not Available

ChEBI ID

62946

PubChem Compound ID

24538

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=20556652

AMMONIUM SULFATE (CHEM004713)

Structure for CHEM004713: AMMONIUM SULFATE