Record Information
Version1.0
Creation date2010-04-08 22:12:42 UTC
Update date2015-07-20 23:33:35 UTC
Primary IDFDB016867
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameC.I. Pigment Blue 63
DescriptionColour additive for food
CAS Number16521-38-3
Structure
Thumb
Synonyms
SynonymSource
Acid Blue 74-aluminum lakebiospider
Aluminum 3,3'-dioxo-(delta2,2-biindoline)-5,5'disulfonatebiospider
C.I. Acid Blue 74-aluminum lakebiospider
C.I. Food Blue 1-aluminum lakebiospider
C.I. Food Blue 1:1biospider
C.I. Pigment Blue 63db_source
Certolake indigo carminebiospider
fd & c blue no. 2, aluminum lakebiospider
FD&C Blue No. 2-aluminum lakebiospider
FD&C BLUE NO. 2, ALUMINUM LAKEbiospider
Food Blue No. 2-aluminum lakebiospider
Indigo carmine-aluminum lakebiospider
Indigo disulfonic acid, aluminum saltbiospider
Indigotine-aluminum lakebiospider
Japan Blue 2 Aluminum lakebiospider
Japan Food Blue No. 2 Aluminum Lakebiospider
Pigment Blue 63biospider
Predicted Properties
PropertyValueSource
logP1.01ChemAxon
pKa (Strongest Acidic)-2.8ChemAxon
pKa (Strongest Basic)-7.7ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area166.94 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity101.29 m³·mol⁻¹ChemAxon
Polarizability39.7 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC16H10AlN2O8S2
IUPAC namealuminium(3+) ion 3-oxo-2-[(2E)-3-oxo-5-sulfo-2,3-dihydro-1H-indol-2-ylidene]-2,3-dihydro-1H-indole-5-sulfonic acid
InChI IdentifierInChI=1S/C16H10N2O8S2.Al/c19-15-9-5-7(27(21,22)23)1-3-11(9)17-13(15)14-16(20)10-6-8(28(24,25)26)2-4-12(10)18-14;/h1-6,17-18H,(H,21,22,23)(H,24,25,26);/q;+3/b14-13+;
InChI KeyInChIKey=KKHVNJFMNFIZLB-IERUDJENSA-N
Isomeric SMILES[Al+3].OS(=O)(=O)C1=CC=C2N\C(C(=O)C2=C1)=C1\NC2=C(C=C(C=C2)S(O)(=O)=O)C1=O
Average Molecular Weight449
Monoisotopic Molecular Weight449
Classification
DescriptionThis compound belongs to the class of chemical entities known as indolines. These are compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene to form 2,3-dihydroindole.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganoheterocyclic compounds
Sub ClassIndoles and derivatives
Direct ParentIndolines
Alternative Parents
Substituents
  • Arylsulfonic acid or derivatives
  • Dihydroindole
  • 1-sulfo,2-unsubstituted aromatic compound
  • Aryl ketone
  • Benzenoid
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Organosulfonic acid
  • Sulfonyl
  • Vinylogous amide
  • Ketone
  • Azacycle
  • Secondary amine
  • Enamine
  • Organic oxide
  • Organic aluminium salt
  • Organic nitrogen compound
  • Amine
  • Organopnictogen compound
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic salt
  • Organic oxygen compound
  • Organic cation
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
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
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000900000-348da5c0dd089c965eadView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000900000-348da5c0dd089c965eadView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-0000900000-348da5c0dd089c965eadView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0000900000-b95f1e6704a019764862View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0000900000-b95f1e6704a019764862View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-0000900000-b95f1e6704a019764862View in MoNA
ChemSpider ID4515066
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5362521
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37737
CRC / DFC (Dictionary of Food Compounds) IDGBJ05-Q:KTO70-T
EAFUS ID1339
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET 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