Record Information
Version1.0
Creation Date2016-05-19 04:40:39 UTC
Update Date2016-11-09 01:15:07 UTC
Accession NumberCHEM014997
Identification
Common NameSodium bisulfate
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • FooDB Chemicals
  • HPV EPA Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
Sodium hydrogen sulfuric acidGenerator
Sodium hydrogen sulphateGenerator
Sodium hydrogen sulphuric acidGenerator
Sodium sulfate, 35S-labeled CPDMeSH
Disodium sulfateMeSH
Natrii sulphasMeSH
Sodium bisulfateMeSH
Sodium bisulfate, monohydrateMeSH
Sodium hydrosulfateMeSH
Sodium sulfateMeSH
MangxiaoMeSH
MirabilitumMeSH
Sulfuric acid, monosodium saltMeSH
PuxiaoMeSH
Sodium sulfate, decahydrateMeSH
ThenarditeMeSH
Chemical FormulaHNaO4S
Average Molecular Mass120.060 g/mol
Monoisotopic Mass119.949 g/mol
CAS Registry Number7681-38-1
IUPAC Namesodium hydrogen sulfate
Traditional Namesodium hydrogen sulfate
SMILES[Na+].OS([O-])(=O)=O
InChI IdentifierInChI=1S/Na.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+1;/p-1
InChI KeyWBHQBSYUUJJSRZ-UHFFFAOYSA-M
Chemical Taxonomy
Description belongs to the class of inorganic compounds known as alkali metal sulfates. These are inorganic compounds in which the largest oxoanion is sulfate, and in which the heaviest atom not in an oxoanion is an alkali metal.
KingdomInorganic compounds
Super ClassMixed metal/non-metal compounds
ClassAlkali metal oxoanionic compounds
Sub ClassAlkali metal sulfates
Direct ParentAlkali metal sulfates
Alternative Parents
Substituents
  • Alkali metal sulfate
  • Inorganic sodium salt
  • Inorganic oxide
  • Inorganic salt
Molecular FrameworkNot Available
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
logP-0.84ChemAxon
pKa (Strongest Acidic)-3ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area77.43 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity12.65 m³·mol⁻¹ChemAxon
Polarizability6.16 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-3900000000-64aa3aa84b2db63eed64Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00e9-6900000000-3c74d98fcf51b2cf803cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0089-9400000000-aaef8b05f741bc65c2eeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-4e7ef1e35e69f37df97bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0900000000-4e7ef1e35e69f37df97bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-0900000000-4e7ef1e35e69f37df97bSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0303517
FooDB IDFDB015393
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID56397
ChEBI IDNot Available
PubChem Compound ID62645
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available