ChemFOnt: Showing chemical card for 4-Amino-1,3-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid (CFc000235340)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:06:57 UTC

Chemfont ID

CFc000235340

Molecule Identification

Common Name

4-Amino-1,3-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid

Definition

nuclear fast red free acid, also known as calcium red (acid form) or calcium red free acid, belongs to the class of organic compounds known as hydroxyanthraquinones. Hydroxyanthraquinones are compounds containing a hydroxyanthraquinone moiety, which consists of an anthracene bearing a quinone, and hydroxyl group. Based on a literature review very few articles have been published on nuclear fast red free acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Amino-1,3-dihydroxy-9,10-anthraquinone-2-sulfonate	ChEBI
Calcium red (acid form)	ChEBI
Calcium red free acid	ChEBI
Nuclear fast red (acid form)	ChEBI
4-Amino-1,3-dihydroxy-9,10-anthraquinone-2-sulfonic acid	Generator
4-Amino-1,3-dihydroxy-9,10-anthraquinone-2-sulphonate	Generator
4-Amino-1,3-dihydroxy-9,10-anthraquinone-2-sulphonic acid	Generator
4-Amino-1,3-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate	Generator
4-Amino-1,3-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulphonate	Generator
4-Amino-1,3-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulphonic acid	Generator

Chemical Formula

C₁₄H₉NO₇S

Average Molecular Weight

335.29

Monoisotopic Molecular Weight

335.009972808

IUPAC Name

4-amino-1,3-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid

Traditional Name

4-amino-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid

CAS Registry Number

Not Available

SMILES

NC1=C(O)C(=C(O)C2=C1C(=O)C1=CC=CC=C1C2=O)S(O)(=O)=O

InChI Identifier

InChI=1S/C14H9NO7S/c15-9-7-8(12(18)14(13(9)19)23(20,21)22)11(17)6-4-2-1-3-5(6)10(7)16/h1-4,18-19H,15H2,(H,20,21,22)

InChI Key

AMXZGMCPHWGQGT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxyanthraquinones. Hydroxyanthraquinones are compounds containing a hydroxyanthraquinone moiety, which consists of an anthracene bearing a quinone, and hydroxyl group.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Hydroxyanthraquinones

Alternative Parents

Substituents

Hydroxyanthraquinone
Arylsulfonic acid or derivatives
Aryl ketone
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Vinylogous acid
Vinylogous amide
Ketone
Organic nitrogen compound
Amine
Primary amine
Organosulfur compound
Organooxygen compound
Organic oxygen compound
Organopnictogen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
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	1.46 g/L	ALOGPS
logP	0.5	ALOGPS
logP	3.04	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	-3.6	ChemAxon
pKa (Strongest Basic)	2.53	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	154.99 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	80.44 m³·mol⁻¹	ChemAxon
Polarizability	30.22 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

HMDB0255815

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

65590

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

88179

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-Amino-1,3-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid (CFc000235340)

MOL for CFc000235340 (4-Amino-1,3-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid)

3D MOL for CFc000235340 (4-Amino-1,3-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid)

3D SDF for CFc000235340 (4-Amino-1,3-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid)

3D-SDF for CFc000235340 (4-Amino-1,3-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid)

PDB for CFc000235340 (4-Amino-1,3-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid)

3D PDB for CFc000235340 (4-Amino-1,3-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid)

SMILES for CFc000235340 (4-Amino-1,3-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid)

INCHI for CFc000235340 (4-Amino-1,3-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid)

Structure for CFc000235340 (4-Amino-1,3-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid)

3D Structure for CFc000235340 (4-Amino-1,3-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid)