ChemFOnt: Showing chemical card for Mitoxantrone dicarboxylic acid (CFc000234289)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:05:02 UTC

Chemfont ID

CFc000234289

Molecule Identification

Common Name

Mitoxantrone dicarboxylic acid

Definition

Mitoxantrone dicarboxylic acid belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. Based on a literature review very few articles have been published on Mitoxantrone dicarboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Mitoxantrone dicarboxylate	Generator

Chemical Formula

C₂₂H₂₄N₄O₈

Average Molecular Weight

472.454

Monoisotopic Molecular Weight

472.159413749

IUPAC Name

2-[(2-{[4-({2-[(carboxymethyl)amino]ethyl}amino)-5,8-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-1-yl]amino}ethyl)amino]acetic acid

Traditional Name

[(2-{[4-({2-[(carboxymethyl)amino]ethyl}amino)-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino}ethyl)amino]acetic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CNCCNC1=C2C(=O)C3=C(O)C=CC(O)=C3C(=O)C2=C(NCCNCC(O)=O)C=C1

InChI Identifier

InChI=1S/C22H24N4O8/c27-13-3-4-14(28)20-19(13)21(33)17-11(25-7-5-23-9-15(29)30)1-2-12(18(17)22(20)34)26-8-6-24-10-16(31)32/h1-4,23-28H,5-10H2,(H,29,30)(H,31,32)

InChI Key

DDEBCPLFRUBTMM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

9,10-anthraquinone
Anthraquinone
Alpha-amino acid
Alpha-amino acid or derivatives
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
Secondary aliphatic/aromatic amine
Dicarboxylic acid or derivatives
Vinylogous amide
Vinylogous acid
Amino acid
Ketone
Amino acid or derivatives
Secondary amine
Carboxylic acid derivative
Carboxylic acid
Secondary aliphatic amine
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Amine
Organic oxygen compound
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	0.4 g/L	ALOGPS
logP	0.92	ALOGPS
logP	-2.9	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	-0.94	ChemAxon
pKa (Strongest Basic)	9.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	197.32 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	123.12 m³·mol⁻¹	ChemAxon
Polarizability	47.6 Å³	ChemAxon
Number of Rings	3	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

HMDB0254764

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

112621

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

126805

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Mitoxantrone dicarboxylic acid (CFc000234289)

MOL for CFc000234289 (Mitoxantrone dicarboxylic acid)

3D MOL for CFc000234289 (Mitoxantrone dicarboxylic acid)

3D SDF for CFc000234289 (Mitoxantrone dicarboxylic acid)

3D-SDF for CFc000234289 (Mitoxantrone dicarboxylic acid)

PDB for CFc000234289 (Mitoxantrone dicarboxylic acid)

3D PDB for CFc000234289 (Mitoxantrone dicarboxylic acid)

SMILES for CFc000234289 (Mitoxantrone dicarboxylic acid)

INCHI for CFc000234289 (Mitoxantrone dicarboxylic acid)

Structure for CFc000234289 (Mitoxantrone dicarboxylic acid)

3D Structure for CFc000234289 (Mitoxantrone dicarboxylic acid)