Basic information
- CAS
2650-18-2- Standard SMILES
CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccccc2S(=O)(=O)[O-])cc1.[Na+].[Na+]- InChIKey
SGHZXLIDFTYFHQ-UHFFFAOYSA-L- Molecular formula
- C37H34N2Na2O9S3
- Average molar mass
- 792.9 g/mol
- Monoisotopic mass
- 792.12218275
Overview
Brilliant Blue is an organic molecular entity.
Names & identifiers
- Preferred name
- FD&C Blue No. 1
- IUPAC
- disodium;2-[[4-[ethyl-[(3-sulfonatophenyl)methyl]amino]phenyl]-[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate
- English name
- Acid Blue 9
- Molecular formula
- C37H39N3O9S3
- Molecular weight
- 765.91
Names & synonyms
Brilliant Blue FCFBrilliant BlueFD&C Blue No. 1Blue 1206FD & C Blue no. 1Fenazo Blue XIJapan Blue 1Merantine Blue EGCosmetic Blue LakeHexacol Brilliant Blue ABrilliant Blue FCF supraJapan Blue No. 1
Show more names
Acid Blue 9ERIOGLAUCINE AERIOGLAUCINELAKE BRILLIANT BLUE FCFE133ci671AO205BLUE 4BLUEFCF
Intracid Pure Blue LUsacert Blue No. 1FDC Blue No. 1Food Blue Dye No. 1Modr Kysela 9Aizen Food Blue No. 2Modr Brilantni FCFblue no. 1
Database identifiers
- CAS
2650-18-2、3844-45-9- PubChem CID
- 19700
- DTXSID
DTXSID2020189- ChEMBL
CHEMBL3184128- ChEBI
Properties
Computed structural properties
- Topological polar surface area
- 203 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 9
- Heavy atoms
- 53
- Formal charge
- 0
- Complexity
- 1,510
Experimental & physicochemical properties
CosmeticsCosmetic colorant; Hair dyeing
FragrancesFragrance Ingredient (Benzenemethanaminium, N-ethyl-N-[4-[[4-[ethyl[(3-sulfophenyl)methyl]amino]phenyl](2-sulfophenyl)met -hylene]-2,5-cyclohexadien-1-ylidene]-3-sulfo-, inner salt, disodium salt) -> IFRA transparency List
LogPlog Kow = -4.94 (estimated)
Food Additives
Foods, Drugs, Cosmetics -> FDA Regulatory Status of Color Additives
COLOR OR COLORING ADJUNCT, FLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Color/Form
Reddish-violet powder or granules with a metallic luster
Dark-purple to bronze powder with metallic luster
Solubility
In water, 30 mg/mL (3.0X10+4 mg/L)
In ethanol, 3 mg/mL; in ethylene glycol monomethyl ether, 20 mg/mL
Practically insoluble in vegetable oils; pale amber solution in concentrated sulfuric acid, changing to yellow then greenish blue on dilution
Soluble in ether
Animal DrugsPharmaceuticals -> UK Veterinary Medicines Directorate List
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory Information
Chemical: Benzenemethanaminium, N-ethyl-N-[4-[[4-[ethyl[(3-sulfophenyl)methyl]amino]phenyl](2-sulfophenyl)methylene]-2,5-cyclohexadien-1-ylidene]-3-sulfo-, hydroxide, inner salt, disodium salt
Regulation (EC) No 1831/2003 (amended)
Benzenemethanaminium, N-ethyl-N-[4-[[4-[ethyl[(3-sulfophenyl)methyl]amino]phenyl](2-sulfophenyl)methylene]-2,5-cyclohexadien-1-ylidene]-3-sulfo-, inner salt, sodium salt (1:2) is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzenemethanaminium, N-ethyl-N-[4-[[4-[ethyl[(3-sulfophenyl)methyl]amino]phenyl](2-sulfophenyl)methylene]-2,5-cyclohexadien-1-ylidene]-3-sulfo-, inner salt, sodium salt (1:2) are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
C.I. Acid blue 9, disodium salt: Does not have an individual approval but may be used under an appropriate group standard
FDA Requirements
All batches of this color additive when used in foods shall meet the specifications, uses and restrictions, and labeling regulations contained in 21 CFR Part 74 and be certified in accordance with regulations in 21 CFR Part 80.
All batches of this color additive when used in drugs shall meet the specifications, uses and restrictions, and labeling regulations contained in 21 CFR Part 74 and be certified in accordance with regulations in 21 CFR Part 80.
All batches of this color additive when used in cosmetics shall meet the specifications, uses and restrictions, and labeling regulations contained in 21 CFR Part 74 and be certified in accordance with regulations in 21 CFR Part 80.
EPA Safer ChemicalChemical: FD&C Blue No.1
FIFRA Requirements
Residues of FD&C blue No. 1 are exempted from the requirement of a tolerance when used in accordance with good agricultural practices as inert (or occasionally active) ingredients in pesticide formulations applied to growing crops or to raw agricultural commodities after harvest. Use: dye. Limit: Not more than 0.2% of pesticide formulation.
Chemistry & industry
Pharmacology
MeSH Pharmacological ClassificationChemicals and substances that impart color including soluble dyes and insoluble pigments. They are used in INKS; PAINTS; and as INDICATORS AND REAGENTS.
Absorption, Distribution and Excretion
The absorption, metabolism and excretion of (14)C-labelled Green S and Brilliant Blue FCF have been studied in the rat, mouse and guinea-pig. Following administration of a single oral dose of Green S at either 100 ug/kg or 10 mg/kg of Brilliant Blue FCF at either 30 ug/kg or 3 mg/kg to male or female rats, substantially all of the dose was excreted unchanged in the feces within 72 hr. Pretreating male rats with unlabelled Green S or Brilliant Blue FCF in the diet (100 or 30 mg/kg day, respectively) for 21 days prior to dosing with (14)C-labelled coloring had no effect on the route of excretion or the time taken to eliminate all of the label. Similarly male mice and guinea-pigs excreted in the feces all of a single oral dose of Green S or Brilliant Blue FCF. The lack of absorption and metabolism of the labelled dye in the gastro-intestinal tract of all three species investigated was confirmed by studies using isolated loops of small intestine. It was shown that no radioactivity was taken up by the fetuses of pregnant rats given (14)C-labelled Green S or Brilliant Blue FCF.
Female Sprague-Dawley rats were given a single dose (0.27 mg; 1.74 uCi) of the (14)C-labelled coloring by gavage. In bile-duct ligated rats, intestinal absorption of FD & C Blue No.1 (estimated from urinary (14)C excretion, expired (14)CO2 and residual radioactivity in internal organs and tissues 96 hr after oral administration) averaged 2.05% of the dose. Mean fecal excretion was 97.28% and the total recovery of administered radioactivity was 99.38%. Intestinal absorption (14)C-FD & C Blue No. 1 in intact rats averaged only 0.27% (91% recovery), while biliary excretion in bile-duct cannulated animals averaged 1.32% of the dose. Thin-layer chromatography of urine and bile samples revealed that about 95% of excreted radioactivity was unaltered FD & C Blue No. 1 and that about 5% was an unidentified metabolite or degradation product of FD & C Blue No. 1. The results show that FD & C Blue No.1 is poorly absorbed from the gastro-intestinal tract, and undergoes subsequent rapid and complete biliary excretion /of the absorbed compound/.
... Less than 0.05% of a labeled dose of 3 mg/kg bw was excreted in the bile of rats over a 5-hour period. Very little radioactivity (0.004 - 0.006% of dose) was detected on day 11 in the fetuses of pregnant rats given (14)C-labelled Brilliant Blue FCF orally on day 8 of gestation. ... Brilliant Blue FCF was labeled with (14)C in the central methane ring and had a radioactive purity of greater than 95%. ...
Related reactions
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Compound notes
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