Showing Compound Sulfur dioxide (FDB013399)

Record Information

Version

1.0

Creation date

2010-04-08 22:10:41 UTC

Update date

2018-05-29 01:04:58 UTC

Primary ID

FDB013399

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Sulfur dioxide

Description

Sulfur dioxide, also known as [SO2] or R-764, belongs to the class of inorganic compounds known as other non-metal oxides. These are inorganic compounds containing an oxygen atom of an oxidation state of -2, in which the heaviest atom bonded to the oxygen belongs to the class of 'other non-metals'. Sulfur dioxide is a bitter tasting compound. Based on a literature review a significant number of articles have been published on Sulfur dioxide.

CAS Number

7446-09-5

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
[SO2]	ChEBI
R-764	ChEBI
Schwefel(IV)-oxid	ChEBI
Schwefeldioxid	ChEBI
SO2	ChEBI
Sulfurous anhydride	ChEBI
Sulfurous oxide	ChEBI
Sulphur dioxide	ChEBI
Sulphurous anhydride	Generator
Sulphurous oxide	Generator
Anhydride, sulfurous	HMDB
Dioxide, sulfur	HMDB
Dioxidosulfur	HMDB
e220	HMDB
FEMA 3039	HMDB
Fermenicide liquid	HMDB
Fermenicide powder	HMDB
Oxosulfane oxide	HMDB
Siarki dwutlenek	HMDB
Sulfur dioxide (NF)	HMDB
Sulfur dioxide (so2)	HMDB
Sulfur dioxide (so2) 10% by volume or more so2	HMDB
Sulfur oxide	HMDB
Sulfur oxide (so2)	HMDB
Sulfur superoxide	HMDB
Sulfur-dioxide	HMDB
Sulfurous acid anhydride	HMDB
Surfur dioxide (anhydrous)	HMDB
E220	db_source
Sulfur dioxide	biospider
Sulfur dioxide (SO2)	biospider
Sulfur dioxide (SO2) 10% by volume or more SO2	biospider
Sulfur dioxide [UN1079] [Poison gas]	biospider
Sulfur oxide (SO2)	db_source

Predicted Properties

Property	Value	Source
logP	0.32	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	8.64 m³·mol⁻¹	ChemAxon
Polarizability	4.25 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

O2S

IUPAC name

(oxo-λ⁴-sulfanylidene)oxidane

InChI Identifier

InChI=1S/O2S/c1-3-2

InChI Key

RAHZWNYVWXNFOC-UHFFFAOYSA-N

Isomeric SMILES

O=S=O

Average Molecular Weight

64.064

Monoisotopic Molecular Weight

63.961899934

Classification

Description

Belongs to the class of inorganic compounds known as other non-metal oxides. These are inorganic compounds containing an oxygen atom of an oxidation state of -2, in which the heaviest atom bonded to the oxygen belongs to the class of 'other non-metals'.

Kingdom

Inorganic compounds

Super Class

Homogeneous non-metal compounds

Class

Other non-metal organides

Sub Class

Other non-metal oxides

Direct Parent

Other non-metal oxides

Alternative Parents

Inorganic oxides

Substituents

Other non-metal oxide
Inorganic oxide

Molecular Framework

Not Available

External Descriptors

sulfur oxide (CHEBI:18422 )
a non-metabolic compound (SULFUR-DIOXIDE )

Ontology

Disposition

Source:

Food

Role

Biological role:

Nutrient

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	O 49.95%; S 50.05%	DFC
Melting Point	Mp -75.48°	DFC
Boiling Point	Bp -10.02°	DFC
Experimental Water Solubility	107 mg/mL at 21 oC	VENABLE,CS & FUWA,T (1922)
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Sulfur dioxide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-03di-9000000000-bbfabf900d287a000b60	Spectrum
Predicted GC-MS	Sulfur dioxide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-9000000000-5b7f4b63a1332198f1dd	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-9000000000-5b7f4b63a1332198f1dd	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-9000000000-5b7f4b63a1332198f1dd	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-9000000000-6b67d68ad3886a960ba6	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-9000000000-6b67d68ad3886a960ba6	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-9000000000-6b67d68ad3886a960ba6	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-9000000000-2c4a3db8921d94d7f526	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-9000000000-2c4a3db8921d94d7f526	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-9000000000-2c4a3db8921d94d7f526	Spectrum

NMR

Not Available

External Links

ChemSpider ID

ChEMBL ID

KEGG Compound ID

Pubchem Compound ID

Pubchem Substance ID

Not Available

ChEBI ID

18422

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB34834

CRC / DFC (Dictionary of Food Compounds) ID

HVF10-P:HVF10-P

EAFUS ID

3575

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

SO2

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
bitter	Ayana Wiener, Marina Shudler, Anat Levit, Masha Y. Niv. BitterDB: a database of bitter compounds. Nucleic Acids Res 2012, 40(Database issue):D413-419. DOI:10.1093/nar/gkr755

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Sulfur dioxide (FDB013399)

Structure for FDB013399 (Sulfur dioxide)