Record Information
Version1.0
Creation date2010-04-08 22:12:40 UTC
Update date2015-07-20 23:32:48 UTC
Primary IDFDB016811
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameC.I. Pigment Red 172
DescriptionC.I. Pigment Red 172 is an extremely weak basic (essentially neutral) compound (based on its pKa).
CAS Number12227-78-0
Structure
Thumb
Synonyms
SynonymSource
2',4',5',7'-Tetraiodofluorescein, aluminum saltbiospider
Acid Red 51:1biospider
C.I. Acid Red 51:1biospider
C.I. Food Red 14:1biospider
C.I. Pigment red 172db_source
Certolake erythrosinebiospider
Erythrosine-aluminum lakebiospider
FD&C Red No. 3-aluminum lakebiospider
Food Red 14:1biospider
Food Red No. 3-aluminum lakebiospider
Japan Food Red No. 3 aluminum lakebiospider
Japan Red 3 aluminum Lakebiospider
Pigment Red 172biospider
Predicted Properties
PropertyValueSource
Water Solubility0.00077 g/LALOGPS
logP5.93ALOGPS
logP7.6ChemAxon
logS-6.5ALOGPS
pKa (Strongest Acidic)6.5ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area81.65 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity165.77 m³·mol⁻¹ChemAxon
Polarizability54.4 ųChemAxon
Number of Rings15ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC60H18Al2I12O15
IUPAC namedialuminium(3+) ion tris(2',4',5',7'-tetraiodo-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-3',6'-bis(olate))
InChI IdentifierInChI=1S/3C20H8I4O5.2Al/c3*21-11-5-9-17(13(23)15(11)25)28-18-10(6-12(22)16(26)14(18)24)20(9)8-4-2-1-3-7(8)19(27)29-20;;/h3*1-6,25-26H;;/q;;;2*+3/p-6
InChI KeyPMKLVGOZGNPKLG-UHFFFAOYSA-H
Isomeric SMILES[Al+3].[Al+3].[O-]C1=C(I)C2=C(C=C1I)C1(OC(=O)C3=C1C=CC=C3)C1=CC(I)=C([O-])C(I)=C1O2.[O-]C1=C(I)C2=C(C=C1I)C1(OC(=O)C3=C1C=CC=C3)C1=CC(I)=C([O-])C(I)=C1O2.[O-]C1=C(I)C2=C(C=C1I)C1(OC(=O)C3=C1C=CC=C3)C1=CC(I)=C([O-])C(I)=C1O2
Average Molecular Weight2555.5926
Monoisotopic Molecular Weight2554.881267828
Classification
DescriptionThis compound belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzopyrans
Sub Class1-benzopyrans
Direct ParentXanthenes
Alternative Parents
Substituents
  • Xanthene
  • Diaryl ether
  • Isobenzofuranone
  • Phthalide
  • Benzofuranone
  • Isocoumaran
  • Isobenzofuran
  • Phenoxide
  • Benzenoid
  • Aryl iodide
  • Aryl halide
  • Lactone
  • Carboxylic acid ester
  • Organic metal halide
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Ether
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic aluminium salt
  • Organic salt
  • Organic zwitterion
  • Organooxygen compound
  • Organoiodide
  • Organohalogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkNot Available
External DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
SpectraNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID24832094
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDBLR71-K:KTJ48-T
EAFUS ID1351
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH 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