ChemFOnt: Showing chemical card for 4,5,7-trihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid (CFc000155357)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:40:43 UTC

Chemfont ID

CFc000155357

Molecule Identification

Common Name

4,5,7-trihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid

Definition

Emodic acid, also known as emodate, belongs to the class of organic compounds known as anthracenecarboxylic acids. These are organic compounds containing a carboxylic acid group attached to an anthracene ring system. Emodic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Emodate	Generator
4,5,7-Trihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylate	Generator

Chemical Formula

C₁₅H₈O₇

Average Molecular Weight

300.222

Monoisotopic Molecular Weight

300.027002598

IUPAC Name

4,5,7-trihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid

Traditional Name

emodic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1=CC2=C(C(O)=C1)C(=O)C1=C(C=C(O)C=C1O)C2=O

InChI Identifier

InChI=1S/C15H8O7/c16-6-3-8-12(10(18)4-6)14(20)11-7(13(8)19)1-5(15(21)22)2-9(11)17/h1-4,16-18H,(H,21,22)

InChI Key

ZJXVNNSMRGTDBI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthracenecarboxylic acids. These are organic compounds containing a carboxylic acid group attached to an anthracene ring system.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Anthracenes

Sub Class

Anthracenecarboxylic acids and derivatives

Direct Parent

Anthracenecarboxylic acids

Alternative Parents

Substituents

Anthracene carboxylic acid
9,10-anthraquinone
Anthraquinone
Hydroxyanthraquinone
2-naphthalenecarboxylic acid
2-naphthalenecarboxylic acid or derivatives
Hydroxybenzoic acid
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Vinylogous acid
Ketone
Monocarboxylic acid or derivatives
Polyol
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.33 g/L	ALOGPS
logP	1.99	ALOGPS
logP	2.97	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	3.4	ChemAxon
pKa (Strongest Basic)	-5.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	132.13 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	74.35 m³·mol⁻¹	ChemAxon
Polarizability	27.69 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

HMDB0174949

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

361510

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4,5,7-trihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid (CFc000155357)

MOL for CFc000155357 (4,5,7-trihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid)

3D MOL for CFc000155357 (4,5,7-trihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid)

3D SDF for CFc000155357 (4,5,7-trihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid)

3D-SDF for CFc000155357 (4,5,7-trihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid)

PDB for CFc000155357 (4,5,7-trihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid)

3D PDB for CFc000155357 (4,5,7-trihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid)

SMILES for CFc000155357 (4,5,7-trihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid)

INCHI for CFc000155357 (4,5,7-trihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid)

Structure for CFc000155357 (4,5,7-trihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid)

3D Structure for CFc000155357 (4,5,7-trihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid)