ChemFOnt: Showing chemical card for 2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)- (CFc000225671)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:49:16 UTC

Chemfont ID

CFc000225671

Molecule Identification

Common Name

2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-

Definition

2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-, also known as amido black or c.i. acid black 1, 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. Based on a literature review very few articles have been published on 2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Amido black	HMDB
Amido black, dilithium salt	HMDB
C.I. acid black 1	HMDB
Amido black, sodium salt	HMDB
Black, amido	HMDB

Chemical Formula

C₂₂H₁₆N₆O₉S₂

Average Molecular Weight

572.52

Monoisotopic Molecular Weight

572.042018467

IUPAC Name

4-amino-5-hydroxy-3-[2-(4-nitrophenyl)diazen-1-yl]-6-(2-phenyldiazen-1-yl)naphthalene-2,7-disulfonic acid

Traditional Name

4-amino-5-hydroxy-3-[2-(4-nitrophenyl)diazen-1-yl]-6-(2-phenyldiazen-1-yl)naphthalene-2,7-disulfonic acid

CAS Registry Number

Not Available

SMILES

NC1=C2C(O)=C(N=NC3=CC=CC=C3)C(=CC2=CC(=C1N=NC1=CC=C(C=C1)[N+]([O-])=O)S(O)(=O)=O)S(O)(=O)=O

InChI Identifier

InChI=1S/C22H16N6O9S2/c23-19-18-12(11-17(39(35,36)37)21(22(18)29)27-24-13-4-2-1-3-5-13)10-16(38(32,33)34)20(19)26-25-14-6-8-15(9-7-14)28(30)31/h1-11,29H,23H2,(H,32,33,34)(H,35,36,37)

InChI Key

HKJKONMZMPUGHJ-UHFFFAOYSA-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
1-sulfo,2-unsubstituted aromatic compound
Nitrobenzene
Arylsulfonic acid or derivatives
Nitroaromatic compound
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Sulfonyl
Organosulfonic acid
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Organic nitro compound
C-nitro compound
Azo compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Organic oxoazanium
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Amine
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.025 g/L	ALOGPS
logP	0.56	ALOGPS
logP	0.77	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	-3.2	ChemAxon
pKa (Strongest Basic)	-0.42	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	247.57 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	145.39 m³·mol⁻¹	ChemAxon
Polarizability	54.51 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0246135

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

21159780

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

135416993

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)- (CFc000225671)

MOL for CFc000225671 (2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-)

3D MOL for CFc000225671 (2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-)

3D SDF for CFc000225671 (2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-)

3D-SDF for CFc000225671 (2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-)

PDB for CFc000225671 (2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-)

3D PDB for CFc000225671 (2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-)

SMILES for CFc000225671 (2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-)

INCHI for CFc000225671 (2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-)

Structure for CFc000225671 (2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-)

3D Structure for CFc000225671 (2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-)