ChemFOnt: Showing chemical card for Aurintricarboxylic acid (CFc000228266)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:54:00 UTC

Chemfont ID

CFc000228266

Molecule Identification

Common Name

Aurintricarboxylic acid

Definition

aurintricarboxylic acid, also known as aluminon free acid or chrome violet CG free acid, belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Based on a literature review a significant number of articles have been published on aurintricarboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
5,5'-(3-Carboxy-4-oxocyclohexa-2,5-dienylidenemethylene)di(salicylic acid)	ChEBI
Aluminon free acid	ChEBI
Chrome violet CG free acid	ChEBI
5,5'-(3-Carboxy-4-oxocyclohexa-2,5-dienylidenemethylene)di(salicylate)	Generator
Aurintricarboxylate	Generator
Acid, aurin tricarboxylic	MeSH
Acid, aurintricarboxylic	MeSH
Aluminon	MeSH
Ammonium aurintricarboxylate	MeSH
Aurin tricarboxylic acid	MeSH
Aurintricarboxylic acid, calcium (1:3) salt	MeSH
Aurintricarboxylic acid, calcium (2:3) salt	MeSH
Aurintricarboxylic acid, triammonium salt	MeSH
Aurintricarboxylic acid, trisodium salt	MeSH

Chemical Formula

C₂₂H₁₄O₉

Average Molecular Weight

422.345

Monoisotopic Molecular Weight

422.063782031

IUPAC Name

5-[(3-carboxy-4-hydroxyphenyl)(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-hydroxybenzoic acid

Traditional Name

aurintricarboxylic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1=CC(C=CC1=O)=C(C1=CC(C(O)=O)=C(O)C=C1)C1=CC(C(O)=O)=C(O)C=C1

InChI Identifier

InChI=1S/C22H14O9/c23-16-4-1-10(7-13(16)20(26)27)19(11-2-5-17(24)14(8-11)21(28)29)12-3-6-18(25)15(9-12)22(30)31/h1-9,23-24H,(H,26,27)(H,28,29)(H,30,31)

InChI Key

GIXWDMTZECRIJT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Hydroxybenzoic acid
Monocyclic monoterpenoid
Monoterpenoid
Salicylic acid or derivatives
Salicylic acid
Aromatic monoterpenoid
Tricarboxylic acid or derivatives
Benzoic acid
Benzoic acid or derivatives
Quinomethane
P-quinomethane
Benzoyl
1-hydroxy-2-unsubstituted benzenoid
Phenol
Vinylogous acid
Ketone
Cyclic ketone
Carboxylic acid derivative
Carboxylic acid
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

tricarboxylic acid (CHEBI:87397 )
monohydroxybenzoic acid (CHEBI:87397 )
quinomethanes (CHEBI:87397 )

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	0.021 g/L	ALOGPS
logP	3.19	ALOGPS
logP	4.05	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	2.31	ChemAxon
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	169.43 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	118.63 m³·mol⁻¹	ChemAxon
Polarizability	40.32 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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2172

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Aurintricarboxylic_acid

METLIN ID

Not Available

PubChem Compound

2259

PDB ID

Not Available

ChEBI ID

87397

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Aurintricarboxylic acid (CFc000228266)

MOL for CFc000228266 (Aurintricarboxylic acid)

3D MOL for CFc000228266 (Aurintricarboxylic acid)

3D SDF for CFc000228266 (Aurintricarboxylic acid)

3D-SDF for CFc000228266 (Aurintricarboxylic acid)

PDB for CFc000228266 (Aurintricarboxylic acid)

3D PDB for CFc000228266 (Aurintricarboxylic acid)

SMILES for CFc000228266 (Aurintricarboxylic acid)

INCHI for CFc000228266 (Aurintricarboxylic acid)

Structure for CFc000228266 (Aurintricarboxylic acid)

3D Structure for CFc000228266 (Aurintricarboxylic acid)