Record Information
Version1.0
Creation Date2016-05-25 23:25:02 UTC
Update Date2016-11-09 01:18:22 UTC
Accession NumberCHEM026974
Identification
Common NameCalcium sulfite
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
Calcium sulphiteGenerator
Chemical FormulaCaO3S
Average Molecular Mass120.141 g/mol
Monoisotopic Mass119.919 g/mol
CAS Registry Number10257-55-3
IUPAC Namecalcium sulfite
Traditional Namecalcium sulfite
SMILES[Ca++].[O-]S([O-])=O
InChI IdentifierInChI=1S/Ca.H2O3S/c;1-4(2)3/h;(H2,1,2,3)/q+2;/p-2
InChI KeyGBAOBIBJACZTNA-UHFFFAOYSA-L
Chemical Taxonomy
Description belongs to the class of inorganic compounds known as alkaline earth metal sulfites. These are inorganic compounds in which the largest oxoanion is sulfite, and in which the heaviest atom not in an oxoanion is an alkaline earth metal.
KingdomInorganic compounds
Super ClassMixed metal/non-metal compounds
ClassAlkaline earth metal oxoanionic compounds
Sub ClassAlkaline earth metal sulfites
Direct ParentAlkaline earth metal sulfites
Alternative Parents
Substituents
  • Alkaline earth metal sulfite
  • Inorganic calcium 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-1.2ChemAxon
pKa (Strongest Acidic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area63.19 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity10.08 m³·mol⁻¹ChemAxon
Polarizability5.1 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-0900000000-2f4e0ce41b12a69f71f6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0900000000-2f4e0ce41b12a69f71f6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-0900000000-2f4e0ce41b12a69f71f6Spectrum
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 IDHMDB0303316
FooDB IDFDB010575
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID8329549
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available