ChemFOnt: Showing chemical card for C.I. Acid Red 13 (CFc000014487)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:03:12 UTC

Chemfont ID

CFc000014487

Molecule Identification

Common Name

C.I. Acid Red 13

Definition

C.I. Acid Red 13 is a food dye; banned in the USA in 1976.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
C.I. 16045	HMDB
C.I. acid red 13, 8ci	HMDB
C.I. FOOD red 4	HMDB
Fast red e	HMDB
6-Hydroxy-5-[(e)-2-(4-sulfonaphthalen-1-yl)diazen-1-yl]naphthalene-2-sulfonate	Generator
6-Hydroxy-5-[(e)-2-(4-sulphonaphthalen-1-yl)diazen-1-yl]naphthalene-2-sulphonate	Generator
6-Hydroxy-5-[(e)-2-(4-sulphonaphthalen-1-yl)diazen-1-yl]naphthalene-2-sulphonic acid	Generator

Chemical Formula

C₂₀H₁₄N₂O₇S₂

Average Molecular Weight

458.464

Monoisotopic Molecular Weight

458.024242192

IUPAC Name

6-hydroxy-5-[(E)-2-(4-sulfonaphthalen-1-yl)diazen-1-yl]naphthalene-2-sulfonic acid

Traditional Name

6-hydroxy-5-[(E)-2-(4-sulfonaphthalen-1-yl)diazen-1-yl]naphthalene-2-sulfonic acid

CAS Registry Number

25317-26-4

SMILES

OC1=C(\N=N\C2=CC=C(C3=CC=CC=C23)S(O)(=O)=O)C2=CC=C(C=C2C=C1)S(O)(=O)=O

InChI Identifier

InChI=1S/C20H14N2O7S2/c23-18-9-5-12-11-13(30(24,25)26)6-7-14(12)20(18)22-21-17-8-10-19(31(27,28)29)16-4-2-1-3-15(16)17/h1-11,23H,(H,24,25,26)(H,27,28,29)/b22-21+

InChI Key

NLWPUNWFCUWCEU-QURGRASLSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,1'-azonaphthalenes. These are organonitrogen aromatic compounds that contain a central azo group, where each nitrogen atom is conjugated to the 1-position of a naphthalene ring system. Naphthalene is a compound made up of two fused benzene rings.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

1,1'-azonaphthalene
2-naphthalene sulfonate
1-naphthalene sulfonate
Naphthalene sulfonic acid or derivatives
2-naphthalene sulfonic acid or derivatives
1-naphthalene sulfonic acid or derivatives
Naphthalene sulfonate
2-naphthol
Arylsulfonic acid or derivatives
1-sulfo,2-unsubstituted aromatic compound
1-hydroxy-2-unsubstituted benzenoid
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
Organic oxide
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0033392)
Cytoplasm (HMDB: HMDB0033392)

Source

Exogenous

Exogenous (HMDB: HMDB0033392)

Food

Food (HMDB: HMDB0033392)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033392)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.012 g/L	ALOGPS
logP	0.07	ALOGPS
logP	0.46	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	-3	ChemAxon
pKa (Strongest Basic)	-0.93	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	153.69 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	116.5 m³·mol⁻¹	ChemAxon
Polarizability	44.53 Å³	ChemAxon
Number of Rings	4	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

HMDB0033392

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB011425

KNApSAcK ID

Not Available

Chemspider ID

30776997

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

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for C.I. Acid Red 13 (CFc000014487)

MOL for CFc000014487 (C.I. Acid Red 13)

3D MOL for CFc000014487 (C.I. Acid Red 13)

3D SDF for CFc000014487 (C.I. Acid Red 13)

3D-SDF for CFc000014487 (C.I. Acid Red 13)

PDB for CFc000014487 (C.I. Acid Red 13)

3D PDB for CFc000014487 (C.I. Acid Red 13)

SMILES for CFc000014487 (C.I. Acid Red 13)

INCHI for CFc000014487 (C.I. Acid Red 13)

Structure for CFc000014487 (C.I. Acid Red 13)

3D Structure for CFc000014487 (C.I. Acid Red 13)