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
2-(1,3-Dihydro-3-oxo-5-sulphO-2H-indol-2-ylidene)-3-oxoindoline-5-sulphonic acidChEBI
Indigo carmine free acidChEBI
Indigo-5,5'-disulfonic acidChEBI
IndigotindisulfonateChEBI
Indigotindisulfonic acidChEBI
2-(1,3-Dihydro-3-oxo-5-sulfO-2H-indol-2-ylidene)-3-oxoindoline-5-sulfonateGenerator
2-(1,3-Dihydro-3-oxo-5-sulfO-2H-indol-2-ylidene)-3-oxoindoline-5-sulfonic acidGenerator
2-(1,3-Dihydro-3-oxo-5-sulphO-2H-indol-2-ylidene)-3-oxoindoline-5-sulphonateGenerator
Indigo-5,5'-disulfonateGenerator
Indigo-5,5'-disulphonateGenerator
Indigo-5,5'-disulphonic acidGenerator
IndigotindisulphonateGenerator
Indigotindisulphonic acidGenerator
Indigo blueHMDB
Indigo carmineHMDB
IndigoHMDB
(delta-2,2'-Biindole)-3,3'-dioneHMDB
Carmine, indigoHMDB
Indigo disulfonateHMDB
Soluble indigo blueHMDB
IndigotinHMDB
2-(1,3-Dihydro-3-oxo-5-sulphO-2H-indol-2-ylidene)-3- oxoindoline-5-sulphonic acidHMDB
D And C blue no. 6HMDB
Disulfonate, indigoHMDB
FD And C blue no. 2HMDB
Indigo blue, solubleHMDB
Indigotindisulfonate sodiumHMDB
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
Water Solubility0.1 g/LALOGPS
logP-0.94ALOGPS
logP1.01ChemAxon
logS-3.6ALOGPS
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
Polarizability39.65 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC16H10AlN2O8S2
IUPAC name(E)-3,3'-dioxo-1H,1'H,3H,3'H-[2,2'-biindolylidene]-5,5'-disulfonic 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 KeyKKHVNJFMNFIZLB-IERUDJENSA-N
Isomeric SMILES[Al+3].OS(=O)(=O)C1=CC2=C(N\C(C2=O)=C2\NC3=C(C=C(C=C3)S(O)(=O)=O)C2=O)C=C1
Average Molecular Weight449.371
Monoisotopic Molecular Weight448.969395127
Classification
Description belongs to the class of organic compounds known as indolines. Indolines are compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene to form 2,3-dihydroindole.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassIndolines
Direct ParentIndolines
Alternative Parents
Substituents
  • Arylsulfonic acid or derivatives
  • Dihydroindole
  • 1-sulfo,2-unsubstituted aromatic compound
  • Aryl ketone
  • Secondary aliphatic/aromatic amine
  • Benzenoid
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Organosulfonic acid
  • Sulfonyl
  • Vinylogous amide
  • Ketone
  • Secondary amine
  • Enamine
  • Azacycle
  • Organic nitrogen compound
  • Amine
  • Organopnictogen compound
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic oxygen compound
  • 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 GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-2749500000-b7042c12e11418d21015View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000900000-89f2c2f53b28e59acf74View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dl-0027900000-c2c2a2e9e311e0feddd3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03fr-0196000000-f4880a3747eaf442484eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0000900000-fe6eb7fd27b8a2dc7f5dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-2021900000-791a8c28c1e7d0e8afa9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9011000000-cc798298986c0c283422View 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