CHOCOLATE BROWN FB

General Information

Chemical Names:	COMPLEX MIXTURE OF DYES
CAS number:	12236-46-3
Functional Class:	Food Additives COLOUR

From apps.who.int

Evaluations

Evaluation year:	1977
ADI:	DECISION POSTPONED
Meeting:	28
Specs Code:	W
Report:	TRS 617-JECFA 21/18
Tox Monograph:	FAS 12-JECFA 21/65
Specification:	WITHDRAWN (1984)

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Computed Descriptors

2D Structure
CID	108006
IUPAC Name	copper;trisodium;3-[20-(carboxylatomethyl)-18-(dioxidomethylidene)-8-ethenyl-13-ethyl-3,7,12,17-tetramethyl-2,3-dihydroporphyrin-22-id-2-yl]propanoate
InChI	InChI=1S/C34H36N4O6.Cu.3Na/c1-7-19-15(3)23-12-25-17(5)21(9-10-29(39)40)32(37-25)22(11-30(41)42)33-31(34(43)44)18(6)26(38-33)14-28-20(8-2)16(4)24(36-28)13-27(19)35-23;;;;/h7,12-14,17,21H,1,8-11H2,2-6H3,(H5,35,36,37,38,39,40,41,42,43,44);;;;/q;+2;3*+1/p-5
InChI Key	HWDGVJUIHRPKFR-UHFFFAOYSA-I
Canonical SMILES	CCC1=C(C2=NC1=CC3=C(C(=C([O-])[O-])C(=N3)C(=C4C(C(C(=N4)C=C5C(=C(C(=C2)[N-]5)C=C)C)C)CCC(=O)[O-])CC(=O)[O-])C)C.[Na+].[Na+].[Na+].[Cu+2]
Molecular Formula	C34H31CuN4Na3O6

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	724.159
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	5
Complexity	1760.0
CACTVS Substructure Key Fingerprint	A A A D c e B / u D A A A A A E A A A A A A A A A A A A A Q I E C A A A A A A A A A A A A A C A A A A A H g A A A A A A D Q i B g A A C C A I A A A C o A y T y T A C A A A A g I g A I C A E w A B g I A B I A g A A E A A A E w A C I g A O Y 2 T C O g A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	165.0
Monoisotopic Mass	723.123
Exact Mass	723.123
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	48
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	5

From Pubchem

Taxonomic Classification

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Tetrapyrroles and derivatives
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Tetrapyrroles and derivatives
Alternative Parents	Organopnictogen compounds Organic copper salts Pyrrolines Carbonyl compounds Ketimines Ketene acetals Hydrocarbon derivatives Organic oxides Organic zwitterions Organic sodium salts Heteroaromatic compounds Dicarboxylic acids and derivatives Propargyl-type 1,3-dipolar organic compounds Carboxylic acids Azacyclic compounds Carboxylic acid salts
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Tetrapyrrole skeleton - Dicarboxylic acid or derivatives - Substituted pyrrole - Pyrrole - Heteroaromatic compound - Pyrroline - Carboxylic acid salt - Ketene acetal or derivatives - Ketimine - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organic alkali metal salt - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic transition metal salt - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic copper salt - Organic zwitterion - Carbonyl group - Organic oxygen compound - Organic salt - Organic sodium salt - Imine - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as tetrapyrroles and derivatives. These are polycyclic aromatic compounds containing four pyrrole rings joined by one-carbon units linking position 2 of one pyrrole ring to position 5 of the next.

From ClassyFire