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

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-25 23:50:48 UTC

Update Date

2016-11-09 01:18:29 UTC

Accession Number

CHEM027605

Identification

Common Name

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

Class

Small Molecule

Description

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

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical 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 Mass

423.420 g/mol

Monoisotopic Mass

423.019 g/mol

CAS Registry Number

2203-16-9

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

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

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

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	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-01ox-2149100000-69aafc1bb742ec0c4908	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-02nc-6104900000-8f6d431301387c69e0a7	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ab9-0002900000-a94b4fd8bab802f08996	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-1039400000-a6124e37f74060139ce8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03dl-4093000000-956d33ebc29de2937de4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-3004900000-93887c98daa3ba37e59c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000x-5049400000-9e9d79d304ada031cb26	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001l-9020000000-001a91c81a1302f305cd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0000900000-3d6e68a348d077b33ac1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0003900000-b82689fc39cb904f3fec	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0400-9755000000-6ba265f8e7287a5c99d8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0000900000-9cfe41640072bc036dae	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0001900000-4f091c8d367963a10cb2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9020000000-1a0ae84fcdaddffb11e8	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0033381

FooDB ID

FDB011411

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

10677468

ChEBI ID

172664

PubChem Compound ID

Not Available

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid (CHEM027605)

Structure for CHEM027605: 5-Amino-4-hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid