Showing Compound Sulfuric acid (FDB013392)

Record Information

Version

1.0

Creation date

2010-04-08 22:10:41 UTC

Update date

2020-09-17 15:41:42 UTC

Primary ID

FDB013392

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Sulfuric acid

Description

Sulfate, also known as sulphuric acid or sulphate, 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. Sulfate is an extremely strong acidic compound (based on its pKa). Sulfate exists in all living species, ranging from bacteria to humans. dehydroepiandrosterone and sulfate can be biosynthesized from dehydroepiandrosterone sulfate through its interaction with the enzyme steryl-sulfatase. In humans, sulfate is involved in androgen and estrogen metabolism. Sulfate is a potentially toxic compound. A sulfur oxoacid that consists of two oxo and two hydroxy groups joined covalently to a central sulfur atom.

CAS Number

7664-93-9

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
[S(OH)2O2]	ChEBI
[SO2(OH)2]	ChEBI
Acide sulfurique	ChEBI
Acido sulfurico	ChEBI
Acidum sulfuricum	ChEBI
H2SO4	ChEBI
Schwefelsaeureloesungen	ChEBI
Sulphuric acid	ChEBI
Sulfuric acid	Kegg
Acide sulphurique	Generator
Acido sulphurico	Generator
Acidum sulphuricum	Generator
Sulphate	Generator
Sulfate	Generator
E513	db_source
Hydgogen sulfate	biospider
Hydrogen sulfate	biospider
Matting acid	biospider
O2S(OH)2	biospider
Oil of vitriol	db_source
Vitriol brown oil	biospider

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	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	13.77 m³·mol⁻¹	ChemAxon
Polarizability	6.51 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

H2O4S

IUPAC name

sulfuric acid

InChI Identifier

InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)

InChI Key

QAOWNCQODCNURD-UHFFFAOYSA-N

Isomeric SMILES

OS(O)(=O)=O

Average Molecular Weight

98.078

Monoisotopic Molecular Weight

97.967379242

Classification

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

sulfur oxoacid (CHEBI:26836 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Plant:

Animal

Biological location:

Biofluid and excreta:

Subcellular:

Cell and elements:

Extracellular

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	liquid
Physical Description	Not Available
Mass Composition	H 2.06%; O 65.25%; S 32.69%	DFC
Melting Point	Mp 10.36°	DFC
Boiling Point	Bp 279.6°	DFC
Experimental Water Solubility	1000 mg/mL at 25 oC	GUNTHER,FA et al. (1968)
Experimental logP	Not Available
Experimental pKa	pKa2 1.99 (25°)	DFC
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	d25 1.83	DFC
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Sulfuric acid, 2 TMS, GC-MS Spectrum	splash10-004i-1890000000-89f0078b967c00a9a9ed	Spectrum
GC-MS	Sulfuric acid, non-derivatized, GC-MS Spectrum	splash10-0002-0900000000-43f1b52f911b4e214ac8	Spectrum
Predicted GC-MS	Sulfuric acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , negative	splash10-03l0-0000003590-05f671599375cad4490e	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , negative	splash10-01q9-0094000000-638107eff1cc6b910ae4	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , negative	splash10-0udi-0010930000-ef387cb422577990b211	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , negative	splash10-0udi-0010930000-ce19e55452eca838abd0	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , positive	splash10-004i-0000000090-2a1bc5a702132cc43db4	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , positive	splash10-0uxr-0000000429-5a2d4fe6a3661daf3d2f	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , positive	splash10-03di-0000000090-1ce41ca8d23b682cdc60	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , positive	splash10-001i-0000091000-4291e93a03097c9e6a8d	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , positive	splash10-001i-0000090000-f2f5721c575841dbe41c	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , positive	splash10-00di-0032980000-5028b995fe7cea85abe4	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , positive	splash10-0fk9-0022790000-a58b313e3b16cc52d2c9	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , positive	splash10-001u-0024792000-6f97ddc5564176d44e95	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , positive	splash10-053u-0034791000-7509a00499854c6624d6	2017-09-14	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-9000000000-5d2aa2f6bf0f4eb4ec93	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-9000000000-833643e7253228fece13	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000t-9000000000-ccb25da888fc7bae0149	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9000000000-7dcf31e8c0a2e5fb7ac0	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9000000000-f2946b7bd5a78d7e9ef8	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9000000000-f2946b7bd5a78d7e9ef8	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-9000000000-ae8ce07ad2ae7c39fea5	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000t-9000000000-3085fc92f071a7807150	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-9000000000-ed3dc6b35f668f33ae1c	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9000000000-b427a7756f10c58e2353	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9000000000-b427a7756f10c58e2353	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9000000000-b427a7756f10c58e2353	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

C00059

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

26836

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

HVC65-U:HVC65-U

EAFUS ID

3576

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

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

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Sulfuric acid (FDB013392)

Structure for FDB013392 (Sulfuric acid)