ChemFOnt: Showing chemical card for 5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid (CFc000014477)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:03:11 UTC

Chemfont ID

CFc000014477

Molecule Identification

Common Name

5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid

Definition

5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid is a food dye.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonate	Generator
5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulphonate	Generator
5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulphonic acid	Generator
Acid fuchsin fast b	HMDB
Acid fuchsine D	HMDB
Azofuchsin	HMDB
C.I. 17200	HMDB
C.I. acid red 33	HMDB
C.I. FOOD red 12	HMDB
D And C red no. 33	HMDB
Fast acid magenta	HMDB
5-Amino-4-hydroxy-3-[(e)-2-phenyldiazen-1-yl]naphthalene-2,7-disulfonate	Generator
5-Amino-4-hydroxy-3-[(e)-2-phenyldiazen-1-yl]naphthalene-2,7-disulphonate	Generator
5-Amino-4-hydroxy-3-[(e)-2-phenyldiazen-1-yl]naphthalene-2,7-disulphonic acid	Generator

Chemical Formula

C₁₆H₁₃N₃O₇S₂

Average Molecular Weight

423.42

Monoisotopic Molecular Weight

423.019491165

IUPAC Name

5-amino-4-hydroxy-3-[(E)-2-phenyldiazen-1-yl]naphthalene-2,7-disulfonic acid

Traditional Name

5-amino-4-hydroxy-3-[(E)-2-phenyldiazen-1-yl]naphthalene-2,7-disulfonic acid

CAS Registry Number

2203-16-9

SMILES

NC1=C2C(O)=C(\N=N\C3=CC=CC=C3)C(=CC2=CC(=C1)S(O)(=O)=O)S(O)(=O)=O

InChI Identifier

InChI=1S/C16H13N3O7S2/c17-12-8-11(27(21,22)23)6-9-7-13(28(24,25)26)15(16(20)14(9)12)19-18-10-4-2-1-3-5-10/h1-8,20H,17H2,(H,21,22,23)(H,24,25,26)/b19-18+

InChI Key

UDCKXEFJOHLCKM-VHEBQXMUSA-N

Chemical Taxonomy

Description

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.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Naphthalene sulfonic acids and derivatives

Direct Parent

2-naphthalene sulfonates

Alternative Parents

Substituents

2-naphthalene sulfonate
2-naphthalene sulfonic acid or derivatives
1-naphthol
Arylsulfonic acid or derivatives
1-sulfo,2-unsubstituted aromatic compound
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Azo compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0033381)

Food

Food (HMDB: HMDB0033381)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033381)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.064 g/L	ALOGPS
logP	-0.89	ALOGPS
logP	0.29	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	-3.9	ChemAxon
pKa (Strongest Basic)	2.04	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	179.71 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	104.75 m³·mol⁻¹	ChemAxon
Polarizability	39.81 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0033381

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB011411

KNApSAcK ID

Not Available

Chemspider ID

10677468

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

172664

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid (CFc000014477)

MOL for CFc000014477 (5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid)

3D MOL for CFc000014477 (5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid)

3D SDF for CFc000014477 (5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid)

3D-SDF for CFc000014477 (5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid)

PDB for CFc000014477 (5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid)

3D PDB for CFc000014477 (5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid)

SMILES for CFc000014477 (5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid)

INCHI for CFc000014477 (5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid)

Structure for CFc000014477 (5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid)

3D Structure for CFc000014477 (5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid)