BROWN FK
General Information
| Synonyms: | CI FOOD BROWN 1 |
| Chemical Names: | MIXTURE OF SODIUM 4-(2,4-(DIAMINOPHENYLAZO) BENZENESULFONATE, DISODIUM 4,4'-(4,6-DIAMINO-1,3-PHENYLENEBISAZO)-DI(BENZENESULFONATE), TRISODIUM 4,4',4''-(2,4-DIAMINOBENZENE-1,3,5-TRISAZO)-TRI(BENZENESULFONATE) AND RELATED COLOURING COMPOUNDS |
| CAS number: | 8062-14-4 |
| INS: | 154 |
| Functional Class: |
Food Additives COLOUR |
From apps.who.int
Evaluations
| Evaluation year: | 1986 |
| ADI: | NO ADI ALLOCATED |
| Meeting: | 30 |
| Specs Code: | R |
| Report: | TRS 751-JECFA 30/20 |
| Tox Monograph: | Brown FK |
| Specification: | COMPENDIUM ADDENDUM 10/FNP 52 Add.10/34 (METALS LIMITS) (2002); FAO JECFA Monographs 1 vol.1/173 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 82276 |
| IUPAC Name | trisodium;4-[(2,4-diamino-5-methylphenyl)diazenyl]benzenesulfonate;4-[[2,4-diamino-5-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]benzenesulfonate |
| InChI | InChI=1S/C18H16N6O6S2.C13H14N4O3S.3Na/c19-15-9-16(20)18(24-22-12-3-7-14(8-4-12)32(28,29)30)10-17(15)23-21-11-1-5-13(6-2-11)31(25,26)27;1-8-6-13(12(15)7-11(8)14)17-16-9-2-4-10(5-3-9)21(18,19)20;;;/h1-10H,19-20H2,(H,25,26,27)(H,28,29,30);2-7H,14-15H2,1H3,(H,18,19,20);;;/q;;3*+1/p-3 |
| InChI Key | YJCJAUSWVUZMSY-UHFFFAOYSA-K |
| Canonical SMILES | CC1=CC(=C(C=C1N)N)N=NC2=CC=C(C=C2)S(=O)(=O)[O-].C1=CC(=CC=C1N=NC2=CC(=C(C=C2N)N)N=NC3=CC=C(C=C3)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+] |
| Molecular Formula | C31H27N10Na3O9S3 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 848.767 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 19 |
| Rotatable Bond Count | 6 |
| Complexity | 1240.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B 7 / D B g A A A A A A A A A A A A A A A A A A A A A A A w Y M G D A A A A A A A B V A A A H A Q Y A A A A D A i B W A A y w Y B A A A K C A i R C Q H D C A E A g A g A I i B g A d I g I Y C K A 0 d G A I A B g k A A I y A c Q g A A O C A S A Q A Q C A C A Q C Q C A C A Q A Q A A A A A A A A A = = |
| Topological Polar Surface Area | 375.0 |
| Monoisotopic Mass | 848.082 |
| Exact Mass | 848.082 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 56 |
| 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 | 5 |
From Pubchem