FD&C; YELLOW NO. 6, ALUMINUM LAKE
General Information
| Mainterm | FD&C; YELLOW NO. 6, ALUMINUM LAKE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 15790-07-5 |
| Regnum |
176.180 82.706 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 61817 |
| IUPAC Name | aluminum;6-oxido-5-[(4-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate |
| InChI | InChI=1S/C16H12N2O7S2.Al/c19-15-8-1-10-9-13(27(23,24)25)6-7-14(10)16(15)18-17-11-2-4-12(5-3-11)26(20,21)22;/h1-9,19H,(H,20,21,22)(H,23,24,25);/q;+3/p-3 |
| InChI Key | FFVVMXXUKCHQFS-UHFFFAOYSA-K |
| Canonical SMILES | C1=CC(=CC=C1N=NC2=C(C=CC3=C2C=CC(=C3)S(=O)(=O)[O-])[O-])S(=O)(=O)[O-].[Al+3] |
| Molecular Formula | C16H9AlN2O7S2 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 432.357 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 9 |
| Rotatable Bond Count | 2 |
| Complexity | 722.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B 7 O A B g A B A A A A A A A A A A A A A A A A A A A A A w Y M A A A A A A A A D B V A A A H g Q I A A A A D A y B 2 A A w x 8 A A A A K C A i R C Q H D C A E A g I g A I i B g H b I g K J i K A k Z O A M A B k w B E I y A e Q w L A O s A Q B w A A S E A B g C A O A A C Q g A A A A A A A A A A = = |
| Topological Polar Surface Area | 179.0 |
| Monoisotopic Mass | 431.967 |
| Exact Mass | 431.967 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 28 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 2 |
From Pubchem