Record Information
Version1.0
Creation date2010-04-08 22:10:41 UTC
Update date2018-05-29 01:04:51 UTC
Primary IDFDB013392
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameSulfuric acid
DescriptionIt is used in food processing as a pH control agent and a flavour modifier
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
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
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
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - GC-MS (2 TMS)splash10-004i-1890000000-89f0078b967c00a9a9edView in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0002-0900000000-43f1b52f911b4e214ac8View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , negativesplash10-03l0-0000003590-05f671599375cad4490eView in MoNA
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , negativesplash10-01q9-0094000000-638107eff1cc6b910ae4View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , negativesplash10-0udi-0010930000-ef387cb422577990b211View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , negativesplash10-0udi-0010930000-ce19e55452eca838abd0View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-004i-0000000090-2a1bc5a702132cc43db4View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-0uxr-0000000429-5a2d4fe6a3661daf3d2fView in MoNA
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-03di-0000000090-1ce41ca8d23b682cdc60View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-001i-0000091000-4291e93a03097c9e6a8dView in MoNA
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-001i-0000090000-f2f5721c575841dbe41cView in MoNA
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-00di-0032980000-5028b995fe7cea85abe4View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-0fk9-0022790000-a58b313e3b16cc52d2c9View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-001u-0024792000-6f97ddc5564176d44e95View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-053u-0034791000-7509a00499854c6624d6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9000000000-5d2aa2f6bf0f4eb4ec93View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-833643e7253228fece13View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000t-9000000000-ccb25da888fc7bae0149View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-7dcf31e8c0a2e5fb7ac0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9000000000-f2946b7bd5a78d7e9ef8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9000000000-f2946b7bd5a78d7e9ef8View in MoNA
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
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