| Pubchem ID | 61842 |
|---|---|
| CAS | 16521-38-3 |
| IUPAC name | aluminum;2-(3-hydroxy-5-sulfo-1H-indol-2-yl)-3-oxoindole-5-sulfonic acid |
| Synonyms | C.I. Pigment Blue 63|Pigment Blue 63|Certolake indigo carmine|Indigotine-aluminum lake|Indigo carmine-aluminum lake|Acid Blue 74-aluminum lake|Japan Food Blue No. 2 aluminum lake|C.I. 73015 Aluminum lake|C.I. 73015-Aluminum lake|Food Blue No. 2-aluminum lake|C.I. Food Blue 1-aluminum lake|C.I. Acid Blue 74-aluminum lake |
| Categories | Color |
| SMILES | C1=CC2=C(C=C1S(=O)(=O)O)C(=C(N2)C3=NC4=C(C3=O)C=C(C=C4)S(=O)(=O)O)O.[Al+3] |
| InCheykey | 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;/h1-6,17,19H,(H,21,22,23)(H,24,25,26);/q;+3 |
| Natural | nan |
| E No. | - |
| GHS Siginal | - |
| ADI Value | - |
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Rotatable bonds | Topological Polor Surface Area |
|---|---|---|---|---|
| 449.364 | 4 | 9 | 3 | 191.0 |
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 | Low Solubility | Binder | Undefined | Non - Inhibitor | Toxic |
Toxicity Predicted Parameters
| Carcinogenicity | Developmental Toxicity | Mutagenicity (Ames) | Skin Irritancy | Skin Sensitization | Ocular Irritancy | Aerobic Biodegradability |
|---|---|---|---|---|---|---|
| Non-Carcinogen | Non-Toxic | Non-Mutagen | Non-Irritant | Non-Irritant | Irritant | Non-Degradable |