BROWN HT

Relevant Data

Food Additives Approved by European Union:

  • Brown HT [show]

General Information

Synonyms: CHOCOLATE BROWN HT, CI FOOD BROWN 3
Chemical Names: DISODIUM 4, 4'-(2,4-DIHYDROXY-5-(HYDROXYMETHYL)-1,3-PHENYLENE-BISAZO) DI-1- NAPHTHALENESULFONATE
CAS number: 4553-89-3
INS:

155
Functional Class: Food Additives
COLOUR

From apps.who.int

Evaluations

Evaluation year: 1984
ADI: 0-1.5 mg/kg bw
Meeting: 28
Specs Code: R
Report: TRS 710-JECFA 28/16
Tox Monograph: FAS 12-JECFA 21/68 (1977)
Specification: COMPENDIUM ADDENDUM 10/FNP 52 Add.10/34 (METALS LIMITS) (2002); FAO JECFA Monographs 1 vol.1/179

From apps.who.int

GSFA Provisions for BROWN HT

Number Food Category Max Level Notes
01.1.4

Flavoured fluid milk drinks

 150 mg/kg Note 52

From www.fao.org

Computed Descriptors

Download SDF
2D Structure
CID14047491
IUPAC Nametetrasodium;(3E)-6-amino-4-oxo-3-[[7-sulfonato-4-[(4-sulfonatophenyl)diazenyl]naphthalen-1-yl]hydrazinylidene]naphthalene-2,7-disulfonate
InChIInChI=1S/C26H19N5O13S4.4Na/c27-20-12-18-13(9-23(20)47(39,40)41)10-24(48(42,43)44)25(26(18)32)31-30-22-8-7-21(17-6-5-16(11-19(17)22)46(36,37)38)29-28-14-1-3-15(4-2-14)45(33,34)35;;;;/h1-12,30H,27H2,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44);;;;/q;4*+1/p-4/b29-28?,31-25-;;;;
InChI KeyXAOPCPOUYMCJFA-PEEPPZCGSA-J
Canonical SMILESC1=CC(=CC=C1N=NC2=C3C=CC(=CC3=C(C=C2)NN=C4C(=CC5=CC(=C(C=C5C4=O)N)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
Molecular FormulaC26H15N5Na4O13S4
WikipediaBlack 7984

From Pubchem

Computed Properties

Property Name Property Value
Molecular Weight825.627
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count18
Rotatable Bond Count4
Complexity1730.0
CACTVS Substructure Key Fingerprint A A A D c c B 7 v D B w 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 C A A A A A A D B V A A A H g Q Y A A A A D A y B 2 A A w w c B i A A K q A 6 R y Q H D S B E A k A g A Y i B 0 g Z N g I I D K A l Z G A I Q B g m A A I y Y c c i I C O m A S A w A A S A Q A w C Q G A A C Q C A A A A A A A A A A = =
Topological Polar Surface Area355.0
Monoisotopic Mass824.914
Exact Mass824.914
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count52
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count5

From Pubchem

Taxonomic Classification

KingdomOrganic compounds
SuperclassBenzenoids
ClassNaphthalenes
SubclassNaphthalene sulfonic acids and derivatives
Intermediate Tree NodesNaphthalene sulfonates
Direct Parent2-naphthalene sulfonates
Alternative Parents
Molecular FrameworkAromatic homopolycyclic compounds
Substituents2-naphthalene sulfonate - 2-naphthalene sulfonic acid or derivatives - Benzenesulfonate - Arylsulfonic acid or derivatives - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Phenylhydrazine - Aryl ketone - Monocyclic benzene moiety - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Organic sulfonic acid or derivatives - Azo compound - Ketone - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic alkali metal salt - Hydrazone - Amine - Organic nitrogen compound - Primary amine - Organic salt - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic sodium salt - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic cation - Aromatic homopolycyclic compound
DescriptionThis compound belongs to the class of organic compounds known as 2-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 2-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.

From ClassyFire