Aluminate(12-), hexaoxotris[sulfato(2-)]di-, calcium (1:6) (CHEM009538)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:06:55 UTC
Update Date2016-11-09 01:14:01 UTC
Accession NumberCHEM009538
Identification
Common NameAluminate(12-), hexaoxotris[sulfato(2-)]di-, calcium (1:6)
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • HPV EPA Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Dialuminium(3+) ion hexacalcium hexaoxidandiide trisulfuric acidGenerator
Dialuminium(3+) ion hexacalcium hexaoxidandiide trisulphateGenerator
Dialuminium(3+) ion hexacalcium hexaoxidandiide trisulphuric acidGenerator
Chemical FormulaAl2Ca6O18S3
Average Molecular Mass678.590 g/mol
Monoisotopic Mass677.563 g/mol
CAS Registry Number12004-14-7
IUPAC Namedialuminium(3+) ion hexacalcium hexaoxidandiide trisulfate
Traditional Namedialuminium(3+) ion hexacalcium hexaoxidandiide trisulfate
SMILES[O--].[O--].[O--].[O--].[O--].[O--].[Al+3].[Al+3].[Ca++].[Ca++].[Ca++].[Ca++].[Ca++].[Ca++].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O
InChI IdentifierInChI=1S/2Al.6Ca.3H2O4S.6O/c;;;;;;;;3*1-5(2,3)4;;;;;;/h;;;;;;;;3*(H2,1,2,3,4);;;;;;/q2*+3;6*+2;;;;6*-2/p-6
InChI KeyFRPRHMFFTRIJHL-UHFFFAOYSA-H
Chemical Taxonomy
Description belongs to the class of inorganic compounds known as post-transition metal sulfates. These are inorganic compounds in which the largest oxoanion is sulfate, and in which the heaviest atom not in an oxoanion is a post-transition metal.
KingdomInorganic compounds
Super ClassMixed metal/non-metal compounds
ClassPost-transition metal oxoanionic compounds
Sub ClassPost-transition metal sulfates
Direct ParentPost-transition metal sulfates
Alternative Parents
Substituents
  • Post-transition metal sulfate
  • Inorganic calcium salt
  • Inorganic post-transition metal 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
Water Solubility18.8 g/LALOGPS
logP0.98ALOGPS
logP-0.84ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)-3ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area80.26 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity11.53 m³·mol⁻¹ChemAxon
Polarizability5.81 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraNot Available
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 IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID160961
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available