| Pubchem ID | 19700 |
|---|---|
| CAS | 3844-45-9 |
| IUPAC name | disodium;2-[[4-[ethyl-[(3-sulfonatophenyl)methyl]amino]phenyl]-[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate |
| Synonyms | Brilliant Blue FCF|FD&C Blue No. 1|Erioglaucine disodium salt|Brilliant Blue|Erioglaucine|Blue 1206|Alphazurine FG|Fenazo Blue XI|Japan Blue 1|Merantine Blue EG|Cosmetic Blue Lake|FD and C Blue No. 1|Food Blue No. 1|FD & C Blue no. 1|Japan Blue No. 1|Intracid Pure Blue L|Usacert Blue No. 1|FDC Blue No. 1|Acid Sky Blue A|Food Blue Dye No. 1|Hexacol Brilliant Blue A|Modr Kysela 9 [Czech]|Food Blue 1|Brilliant Blue FCF supra |
| Categories | Color |
| SMILES | CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=CC=CC=C5S(=O)(=O)[O-].[Na+].[Na+] |
| InCheykey | InChI=1S/C37H36N2O9S3.2Na/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45;;/h5-24H,3-4,2 5-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48);;/q;2*+1/p-2 |
| Natural | nan |
| E No. | E133 |
| GHS Siginal | - |
| ADI Value | - |
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Rotatable bonds | Topological Polor Surface Area |
|---|---|---|---|---|
| 792.844 | 0 | 10 | 9 | 203.0 |
ADME Predicted Parameters
| Human Intestinal Absorption | Aqueous Solubility Level | Plasma Protein Binding Level | Blood Brain Barrier Penetration | CYP2DE Binding Level | Hepatotoxicity Level |
|---|---|---|---|---|---|
| Very Low Absorption | Slightly Soluble | Binder | Undefined | Non - Inhibitor | Toxic |
Toxicity Predicted Parameters
| Carcinogenicity | Developmental Toxicity | Mutagenicity (Ames) | Skin Irritancy | Skin Sensitization | Ocular Irritancy | Aerobic Biodegradability |
|---|---|---|---|---|---|---|
| Carcinogen | Non-Toxic | Non-Mutagen | Irritant | Irritant | Irritant | Non-Degradable |