ContaminantDB: Mitoxantrone dihydrochloride

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-22 05:02:46 UTC

Update Date

2016-11-09 01:15:45 UTC

Accession Number

CHEM018179

Identification

Common Name

Mitoxantrone dihydrochloride

Class

Small Molecule

Description

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Mitoxantrone hydrochloride	ChEBI
Novantron	ChEBI
Novantrone	ChEBI
Onkotrone	MeSH
Mitoxantrone	MeSH
Hydrochloride, mitoxantrone	MeSH
Mitroxone	MeSH
Acetate, mitoxantrone	MeSH
Mitozantrone	MeSH
Pralifan	MeSH
Mitoxantrone acetate	MeSH
Ralenova	MeSH
DHAQ	MeSH
Amgen brand OF mitoxantrone hydrochloride	MeSH
Columbia brand OF mitoxantrone hydrochloride	MeSH
Inibsa brand OF mitoxantrone hydrochloride	MeSH
Baxter oncology brand OF mitoxantrone hydrochloride	MeSH
Lederle brand OF mitoxantrone hydrochloride	MeSH
AHP brand OF mitoxantrone hydrochloride	MeSH
ASTA medica brand OF mitoxantrone hydrochloride	MeSH
Wyeth brand OF mitoxantrone hydrochloride	MeSH

Chemical Formula

C₂₂H₃₀Cl₂N₄O₆

Average Molecular Mass

517.403 g/mol

Monoisotopic Mass

516.154 g/mol

CAS Registry Number

70476-82-3

IUPAC Name

1,4-dihydroxy-5,8-bis({2-[(2-hydroxyethyl)amino]ethyl}amino)-9,10-dihydroanthracene-9,10-dione dihydrochloride

Traditional Name

mitoxantrone dihydrochloride

SMILES

Cl.Cl.OCCNCCNC1=C2C(=O)C3=C(O)C=CC(O)=C3C(=O)C2=C(NCCNCCO)C=C1

InChI Identifier

InChI=1S/C22H28N4O6.2ClH/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32;;/h1-4,23-30H,5-12H2;2*1H

InChI Key

ZAHQPTJLOCWVPG-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
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
Secondary aliphatic/aromatic amine
Vinylogous amide
Vinylogous acid
1,2-aminoalcohol
Ketone
Alkanolamine
Secondary aliphatic amine
Secondary amine
Organic nitrogen compound
Primary alcohol
Organooxygen compound
Organonitrogen compound
Hydrochloride
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Amine
Organic oxygen compound
Alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

hydrochloride (CHEBI:50727 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.73 g/L	ALOGPS
logP	0.91	ALOGPS
logP	1.19	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	9.78	ChemAxon
pKa (Strongest Basic)	9.08	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	163.18 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	123.53 m³·mol⁻¹	ChemAxon
Polarizability	47.92 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-qTof , Positive	splash10-0002-0012900000-af436a0b913fca77f37b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-qTof , Positive	splash10-0a4j-0395000000-d3207104af598f9f388d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-0002-0012900000-af436a0b913fca77f37b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-0a4j-0395000000-d3207104af598f9f388d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0000090000-f447205b0e6c21edf59d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0000090000-f447205b0e6c21edf59d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-0000090000-f447205b0e6c21edf59d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0000090000-e3195a5fa0153807859a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0000090000-e3195a5fa0153807859a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-0000090000-e3195a5fa0153807859a	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

DBSALT000121

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

50727

PubChem Compound ID

51082

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Mitoxantrone dihydrochloride (CHEM018179)

Structure for CHEM018179: Mitoxantrone dihydrochloride