Brown HT
Relevant Data
Food Additives Approved by WHO:
General Information
Chemical name | Brown HT |
E No. | E 155 |
INS. | 155 |
CAS number | 4553-89-3 |
Group | No |
Component of the group |
Group III, Food colours with combined maximum limit (Group III) |
From webgate.ec.europa.eu
Authorisation of the use of this additive in Food Additives
The additive is authorised to be used in the following category(ies):
category(ies) | Individual restriction(s)/exception(s) | footnote |
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From webgate.ec.europa.eu
Computed Descriptors
Download SDF2D Structure | |
CID | 14047491 |
IUPAC Name | tetrasodium;(3E)-6-amino-4-oxo-3-[[7-sulfonato-4-[(4-sulfonatophenyl)diazenyl]naphthalen-1-yl]hydrazinylidene]naphthalene-2,7-disulfonate |
InChI | InChI=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 Key | XAOPCPOUYMCJFA-PEEPPZCGSA-J |
Canonical SMILES | C1=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 Formula | C26H15N5Na4O13S4 |
Wikipedia | Black 7984 |
From Pubchem
Computed Properties
Property Name | Property Value |
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Molecular Weight | 825.627 |
Hydrogen Bond Donor Count | 2 |
Hydrogen Bond Acceptor Count | 18 |
Rotatable Bond Count | 4 |
Complexity | 1730.0 |
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 Area | 355.0 |
Monoisotopic Mass | 824.914 |
Exact Mass | 824.914 |
Compound Is Canonicalized | True |
Formal Charge | 0 |
Heavy Atom Count | 52 |
Defined Atom Stereocenter Count | 0 |
Undefined Atom Stereocenter Count | 0 |
Defined Bond Stereocenter Count | 1 |
Undefined Bond Stereocenter Count | 0 |
Isotope Atom Count | 0 |
Covalently-Bonded Unit Count | 5 |
From Pubchem
Taxonomic Classification
Kingdom | Organic compounds |
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Superclass | Benzenoids |
Class | Naphthalenes |
Subclass | Naphthalene sulfonic acids and derivatives |
Intermediate Tree Nodes | Naphthalene sulfonates |
Direct Parent | 2-naphthalene sulfonates |
Alternative Parents |
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Molecular Framework | Aromatic homopolycyclic compounds |
Substituents | 2-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 |
Description | This 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