ULTRAMARINE BLUE (CHEM007780)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:30:09 UTC
Update Date2016-11-09 01:13:40 UTC
Accession NumberCHEM007780
Identification
Common NameULTRAMARINE BLUE
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • EAFUS Chemicals
  • HPV EPA Chemicals
  • OECD HPV Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Hexaaluminium(3+) ion octasodium trisulfane-1,3-diide hexasilicic acidGenerator
Hexaaluminium(3+) ion octasodium trisulphane-1,3-diide hexasilicateGenerator
Hexaaluminium(3+) ion octasodium trisulphane-1,3-diide hexasilicic acidGenerator
Ultramarine (pigment)MeSH
Chemical FormulaAl6Na8O24S3Si6
Average Molecular Mass994.470 g/mol
Monoisotopic Mass993.463 g/mol
CAS Registry Number57455-37-5
IUPAC Namehexaaluminium(3+) ion octasodium trisulfane-1,3-diide hexasilicate
Traditional Namehexaaluminium(3+) ion octasodium trisulfide(2-) hexaorthosilicate
SMILES[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Al+3].[Al+3].[Al+3].[Al+3].[Al+3].[Al+3].[S-]S[S-].[O-][Si]([O-])([O-])[O-].[O-][Si]([O-])([O-])[O-].[O-][Si]([O-])([O-])[O-].[O-][Si]([O-])([O-])[O-].[O-][Si]([O-])([O-])[O-].[O-][Si]([O-])([O-])[O-]
InChI IdentifierInChI=1S/6Al.8Na.6O4Si.H2S3/c;;;;;;;;;;;;;;6*1-5(2,3)4;1-3-2/h;;;;;;;;;;;;;;;;;;;;1-2H/q6*+3;8*+1;6*-4;/p-2
InChI KeyIRERQBUNZFJFGC-UHFFFAOYSA-L
Chemical Taxonomy
Description belongs to the class of inorganic compounds known as post-transition metal silicates. These are inorganic compounds in which the largest oxoanion is silicate, 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 silicates
Direct ParentPost-transition metal silicates
Alternative Parents
Substituents
  • Post-transition metal silicate
  • Silicate
  • Inorganic sodium salt
  • Inorganic post-transition metal salt
  • Inorganic oxide
  • Inorganic sulfide
  • Inorganic salt
  • Inorganic metalloid 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-2.6ChemAxon
pKa (Strongest Acidic)9.82ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area92.24 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity5.77 m³·mol⁻¹ChemAxon
Polarizability5.14 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 ID71587188
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available