Record Information
Version1.0
Creation date2010-04-08 22:10:41 UTC
Update date2020-09-17 15:41:42 UTC
Primary IDFDB013392
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameSulfuric acid
DescriptionSulfate, 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 Number7664-93-9
Structure
Thumb
Synonyms
SynonymSource
[S(OH)2O2]ChEBI
[SO2(OH)2]ChEBI
Acide sulfuriqueChEBI
Acido sulfuricoChEBI
Acidum sulfuricumChEBI
H2SO4ChEBI
SchwefelsaeureloesungenChEBI
Sulphuric acidChEBI
Sulfuric acidKegg
Acide sulphuriqueGenerator
Acido sulphuricoGenerator
Acidum sulphuricumGenerator
SulphateGenerator
SulfateGenerator
E513db_source
Hydgogen sulfatebiospider
Hydrogen sulfatebiospider
Matting acidbiospider
O2S(OH)2biospider
Oil of vitrioldb_source
Vitriol brown oilbiospider
Predicted Properties
PropertyValueSource
logP-0.84ChemAxon
pKa (Strongest Acidic)-3ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity13.77 m³·mol⁻¹ChemAxon
Polarizability6.51 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaH2O4S
IUPAC namesulfuric acid
InChI IdentifierInChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)
InChI KeyQAOWNCQODCNURD-UHFFFAOYSA-N
Isomeric SMILESOS(O)(=O)=O
Average Molecular Weight98.078
Monoisotopic Molecular Weight97.967379242
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.
KingdomInorganic compounds
Super ClassHomogeneous non-metal compounds
ClassNon-metal oxoanionic compounds
Sub ClassNon-metal sulfates
Direct ParentNon-metal sulfates
Alternative Parents
Substituents
  • Non-metal sulfate
  • Sulfuric acid
  • Inorganic oxide
Molecular FrameworkNot Available
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateliquid
Physical DescriptionNot Available
Mass CompositionH 2.06%; O 65.25%; S 32.69%DFC
Melting PointMp 10.36°DFC
Boiling PointBp 279.6°DFC
Experimental Water Solubility1000 mg/mL at 25 oCGUNTHER,FA et al. (1968)
Experimental logPNot Available
Experimental pKapKa2 1.99 (25°)DFC
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd25 1.83DFC
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSSulfuric acid, 2 TMS, GC-MS Spectrumsplash10-004i-1890000000-89f0078b967c00a9a9edSpectrum
GC-MSSulfuric acid, non-derivatized, GC-MS Spectrumsplash10-0002-0900000000-43f1b52f911b4e214ac8Spectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - Linear Ion Trap , negativesplash10-03l0-0000003590-05f671599375cad4490eSpectrum
MS/MSLC-MS/MS Spectrum - Linear Ion Trap , negativesplash10-01q9-0094000000-638107eff1cc6b910ae4Spectrum
MS/MSLC-MS/MS Spectrum - Linear Ion Trap , negativesplash10-0udi-0010930000-ef387cb422577990b211Spectrum
MS/MSLC-MS/MS Spectrum - Linear Ion Trap , negativesplash10-0udi-0010930000-ce19e55452eca838abd0Spectrum
MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-004i-0000000090-2a1bc5a702132cc43db4Spectrum
MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-0uxr-0000000429-5a2d4fe6a3661daf3d2fSpectrum
MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-03di-0000000090-1ce41ca8d23b682cdc60Spectrum
MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-001i-0000091000-4291e93a03097c9e6a8dSpectrum
MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-001i-0000090000-f2f5721c575841dbe41cSpectrum
MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-00di-0032980000-5028b995fe7cea85abe4Spectrum
MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-0fk9-0022790000-a58b313e3b16cc52d2c9Spectrum
MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-001u-0024792000-6f97ddc5564176d44e95Spectrum
MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-053u-0034791000-7509a00499854c6624d6Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9000000000-5d2aa2f6bf0f4eb4ec93Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-833643e7253228fece13Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000t-9000000000-ccb25da888fc7bae0149Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-7dcf31e8c0a2e5fb7ac0Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9000000000-f2946b7bd5a78d7e9ef8Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9000000000-f2946b7bd5a78d7e9ef8Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDC00059
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI ID26836
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDHVC65-U:HVC65-U
EAFUS ID3576
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference