ContaminantDB: FD&C BLUE NO. 2, ALUMINUM LAKE

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:05:45 UTC

Update Date

2026-04-17 15:38:46 UTC

Accession Number

CHEM005728

Identification

Common Name

FD&C BLUE NO. 2, ALUMINUM LAKE

Class

Small Molecule

Description

A member of the class of indolones obtained by formal 2,2'-oxidative coupling of two molecules of 3-oxo-2,3-dihydroindole-5-sulfonic acids.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(1,3-Dihydro-3-oxo-5-sulphO-2H-indol-2-ylidene)-3-oxoindoline-5-sulphonic acid	ChEBI
Indigo carmine free acid	ChEBI
Indigo-5,5'-disulfonic acid	ChEBI
Indigotindisulfonate	ChEBI
Indigotindisulfonic acid	ChEBI
2-(1,3-Dihydro-3-oxo-5-sulfO-2H-indol-2-ylidene)-3-oxoindoline-5-sulfonate	Generator
2-(1,3-Dihydro-3-oxo-5-sulfO-2H-indol-2-ylidene)-3-oxoindoline-5-sulfonic acid	Generator
2-(1,3-Dihydro-3-oxo-5-sulphO-2H-indol-2-ylidene)-3-oxoindoline-5-sulphonate	Generator
Indigo-5,5'-disulfonate	Generator
Indigo-5,5'-disulphonate	Generator
Indigo-5,5'-disulphonic acid	Generator
Indigotindisulphonate	Generator
Indigotindisulphonic acid	Generator
Indigo blue	HMDB
Indigo	HMDB
(delta-2,2'-Biindole)-3,3'-dione	HMDB
Carmine, indigo	HMDB
Indigo disulfonate	HMDB
Soluble indigo blue	HMDB
Indigotin	HMDB
2-(1,3-Dihydro-3-oxo-5-sulphO-2H-indol-2-ylidene)-3- oxoindoline-5-sulphonic acid	HMDB
D And C blue no. 6	HMDB
Disulfonate, indigo	HMDB
FD And C blue no. 2	HMDB
Indigo blue, soluble	HMDB
Indigotindisulfonate sodium	HMDB
indigo Carmine	MeSH, HMDB

Chemical Formula

C₁₆H₁₀AlN₂O₈S₂

Average Molecular Mass

449.371 g/mol

Monoisotopic Mass

448.969 g/mol

CAS Registry Number

16521-38-3

IUPAC Name

(E)-3,3'-dioxo-1H,1'H,3H,3'H-[2,2'-biindolylidene]-5,5'-disulfonic acid

Traditional Name

(E)-3,3'-dioxo-1H,1'H-[2,2'-biindolylidene]-5,5'-disulfonic acid

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

InChI Identifier

InChI=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 Key

KKHVNJFMNFIZLB-IERUDJENSA-N

Chemical Taxonomy

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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indolines

Direct Parent

Indolines

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 Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.1 g/L	ALOGPS
logP	-0.94	ALOGPS
logP	1.01	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	-2.8	ChemAxon
pKa (Strongest Basic)	-7.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	166.94 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	101.29 m³·mol⁻¹	ChemAxon
Polarizability	39.65 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-2749500000-b7042c12e11418d21015	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0000900000-89f2c2f53b28e59acf74	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dl-0027900000-c2c2a2e9e311e0feddd3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03fr-0196000000-f4880a3747eaf442484e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0000900000-fe6eb7fd27b8a2dc7f5d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-2021900000-791a8c28c1e7d0e8afa9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9011000000-cc798298986c0c283422	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0000900000-0e8ef1c067d34847e6ed	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0w90-0040900000-a8583f2fc19fed114773	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0459-0494000000-e16ae6e2b829c58ccb6a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0020900000-b512a7deb96bf33b61ec	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0010900000-ea73187868f67cd3d3e4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9310000000-99a09e8e374d610b7052	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

DB11577

HMDB ID

HMDB0059912

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Chemspider ID

ChEBI ID

PubChem Compound ID

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

FD&C BLUE NO. 2, ALUMINUM LAKE (CHEM005728)

Structure for CHEM005728: FD&C BLUE NO. 2, ALUMINUM LAKE