ACID FUCHSINE FB

General Information

Synonyms:	ACID MAGENTA, CI ACID VIOLET 19
Chemical Names:	A MIXTURE OF THE SODIUM OR AMMONIUM SALTS OF THE DISULFONIC AND TRISULFONIC ACIDS OF PARAROSANILINE AND ROSANILINE
CAS number:	3244-88-0
Functional Class:	Food Additives COLOUR

From apps.who.int

Evaluations

Evaluation year:	1964
ADI:	NO ADI ALLOCATED
Meeting:	28
Specs Code:	W
Report:	NMRS 38/TRS 309-JECFA 8/21
Tox Monograph:	NOT PREPARED
Specification:	WITHDRAWN (1984)

From apps.who.int

Computed Descriptors

2D Structure
CID	72202
IUPAC Name	disodium;3-[(4-amino-3-sulfonatophenyl)-(4-amino-3-sulfophenyl)methylidene]-6-imino-5-methylcyclohexa-1,4-diene-1-sulfonate
InChI	InChI=1S/C20H19N3O9S3.2Na/c1-10-6-13(9-18(20(10)23)35(30,31)32)19(11-2-4-14(21)16(7-11)33(24,25)26)12-3-5-15(22)17(8-12)34(27,28)29;;/h2-9,23H,21-22H2,1H3,(H,24,25,26)(H,27,28,29)(H,30,31,32);;/q;2*+1/p-2
InChI Key	WZRZTHMJPHPAMU-UHFFFAOYSA-L
Canonical SMILES	CC1=CC(=C(C2=CC(=C(C=C2)N)S(=O)(=O)O)C3=CC(=C(C=C3)N)S(=O)(=O)[O-])C=C(C1=N)S(=O)(=O)[O-].[Na+].[Na+]
Molecular Formula	C20H17N3Na2O9S3
Wikipedia	Acid fuchsin

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	585.528
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	3
Complexity	1270.0
CACTVS Substructure Key Fingerprint	A A A D c e B 7 P 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 I A A A A A A A A A B Q A A A H A Q Q C A A A D A i B W A A y w Y B A A I K g A y R i Q H D C A E A g A g A I i B w g Z J g I I C K A k Z G A I A B g k A A I y A c Q g M A O C A A A g A A A A Q A Q A A E A A A A C A A A A A A A A A A = =
Topological Polar Surface Area	270.0
Monoisotopic Mass	584.992
Exact Mass	584.992
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	37
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	1
Isotope Atom Count	0
Covalently-Bonded Unit Count	3

From Pubchem

Taxonomic Classification

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Diphenylmethanes
Intermediate Tree Nodes	Not available
Direct Parent	Diphenylmethanes
Alternative Parents	Organopnictogen compounds Aromatic monoterpenoids Benzenesulfonyl compounds Sulfonyls Primary amines Hydrocarbon derivatives Organic oxides Organic zwitterions Organic sodium salts Benzenesulfonic acids and derivatives 1-sulfo,2-unsubstituted aromatic compounds Aniline and substituted anilines Organosulfonic acids Monocyclic monoterpenoids Carbonyl compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Diphenylmethane - Aromatic monoterpenoid - Monocyclic monoterpenoid - Monoterpenoid - Benzenesulfonate - Arylsulfonic acid or derivatives - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Aniline or substituted anilines - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Organic alkali metal salt - Organic oxygen compound - Organic nitrogen compound - Amine - Primary amine - Organosulfur compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Carbonyl group - Organic sodium salt - Organic zwitterion - Organic salt - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

From ClassyFire