ContaminantDB: Nitrosylsulfuric acid

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

Record Information

Version

1.0

Creation Date

2016-05-26 00:43:03 UTC

Update Date

2016-11-09 01:18:45 UTC

Accession Number

CHEM028809

Identification

Common Name

Nitrosylsulfuric acid

Class

Small Molecule

Description

Nitrosylsulfuric acid is used for bleaching cereal milling products This salt is a source of the NO+ ion, It can also be viewed as the mixed acid anhydride of sulfuric acid and nitrous acid

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Nitrosylsulfate	Generator
Nitrosylsulphate	Generator
Nitrosylsulphuric acid	Generator
Chamber crystals	HMDB
Lead chamber crystals	HMDB
Nitrose	HMDB
Nitrososulfuric acid	HMDB
Nitrosulfonic acid	HMDB
Nitrosyl hydrogen sulfate	HMDB
Nitrosyl hydrogen sulphate	HMDB
Nitrosyl sulfate	HMDB
Nitrosyl sulphate	HMDB
Nitroxylsulfuric acid	HMDB
Sulfuric acid monoanhydride with nitrous acid	HMDB
Sulfuric acid, anhydride with nitrous acid (1:1)	HMDB
Sulfuric acid, monoanhydride with nitrous acid	HMDB
(Nitrosooxy)sulfonate	Generator
(Nitrosooxy)sulphonate	Generator
(Nitrosooxy)sulphonic acid	Generator

Chemical Formula

HNO₅S

Average Molecular Mass

127.077 g/mol

Monoisotopic Mass

126.958 g/mol

CAS Registry Number

7782-78-7

IUPAC Name

(nitrosooxy)sulfonic acid

Traditional Name

nitrosylsulfuric acid

SMILES

OS(=O)(=O)ON=O

InChI Identifier

InChI=1S/HNO5S/c2-1-6-7(3,4)5/h(H,3,4,5)

InChI Key

VQTGUFBGYOIUFS-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
Inorganic nitrite
Inorganic oxide

Molecular Framework

Not Available

External Descriptors

Not Available

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	-0.077	ChemAxon
pKa (Strongest Acidic)	-3.1	ChemAxon
pKa (Strongest Basic)	-6.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	93.03 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	18.71 m³·mol⁻¹	ChemAxon
Polarizability	8.01 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	splash10-005a-9400000000-d08a2c7d0ff12b9792d5	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0900000000-66d2fb0e545e3a8d8efc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004j-7900000000-2cfa7686eebda6c19131	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-003r-9400000000-9e1ad96192cb48bc6bcf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0900000000-fb661f77d840e8931a49	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-2900000000-410cc3066d61c164267b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004j-8900000000-4130147b529f24b55ecb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0900000000-8a099db29fabbfc78b4e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0900000000-8a099db29fabbfc78b4e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-0900000000-8a099db29fabbfc78b4e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-9000000000-ed3dc6b35f668f33ae1c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0059-6900000000-e873daf03ff01eaeec3e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-053s-9200000000-9638efab036f5e8061a4	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

HMDB0034828

FooDB ID

FDB013389

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

Nitrosylsulfuric acid

Chemspider ID

74147

ChEBI ID

Not Available

PubChem Compound ID

82157

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

Nitrosylsulfuric acid (CHEM028809)

Structure for CHEM028809: Nitrosylsulfuric acid