Chemical identity

Mitoxantrone EP Impurity B/ 1-Deshydroxy Mitoxantrone/ Novantron 1-Deshydroxy

CAS 80189-44-2 · C22H28N4O5

01Identity

Identifiers and names for this exact compound. Empty fields are left unassigned.

Lazychem IDLC-20475
PubChem CID133411
NameMitoxantrone EP Impurity B/ 1-Deshydroxy Mitoxantrone/ Novantron 1-Deshydroxy
CAS RN80189-44-2
Molecular formulaC22H28N4O5
Molecular weight428.5 g/mol
IUPAC name5-Hydroxy-1,4-bis[[2-[(2-hydroxyethyl)amino]ethyl]amino]anthracene-9,10-dione
InChIKeyKWAZOPYMFGJFGI-UHFFFAOYSA-N

02Structure identifiers

2D structurePubChem CID 133411
Two-dimensional chemical structure of Mitoxantrone EP Impurity B/ 1-Deshydroxy Mitoxantrone/ Novantron 1-Deshydroxy, CAS 80189-44-2
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 3 rings, includes aromatic atoms, includes aliphatic carbon. These statements are calculated from the published structure string.

Defined stereocentres0
Unassigned stereocentres0
Ring count3
Secondary amines4
Tertiary amines0
N-methyl amine sites0
SMILESOC1=CC=CC(C(C2=C3C(NCCNCCO)=CC=C2NCCNCCO)=O)=C1C3=O
InChINot listed
Formula from structureC22H28N4O5
Molecular weight from structure428.5 g/mol

03Possible N-nitroso structures

Shown for structural screening only. These candidates are not confirmed impurities, formation predictions or analytical findings.

Matched amine site4 candidates
Chemical structure of Mitoxantrone EP Impurity B/ 1-Deshydroxy Mitoxantrone/ Novantron 1-Deshydroxy with the matched amine site highlighted in amber
Amber identifies the screened atom and adjacent bonds.
Possible structure candidateUnverified identity
First calculated possible N-nitroso structure derived from Mitoxantrone EP Impurity B/ 1-Deshydroxy Mitoxantrone/ Novantron 1-Deshydroxy, with the new N-nitroso group highlighted in amber
The new N-N=O atoms and bonds are highlighted. No CAS number or compound name is assigned by this calculation.
Candidate 1Possible N-nitroso structural candidate
Calculated formula
C22H27N5O6
Candidate SMILES
O=NN(CCNCCO)c1ccc(NCCNCCO)c2c1C(=O)c1c(O)cccc1C2=O
Candidate 2Possible N-nitroso structural candidate
Calculated formula
C22H27N5O6
Candidate SMILES
O=NN(CCO)CCNc1ccc(NCCNCCO)c2c1C(=O)c1c(O)cccc1C2=O
Candidate 3Possible N-nitroso structural candidate
Calculated formula
C22H27N5O6
Candidate SMILES
O=NN(CCNCCO)c1ccc(NCCNCCO)c2c1C(=O)c1cccc(O)c1C2=O
Candidate 4Possible N-nitroso structural candidate
Calculated formula
C22H27N5O6
Candidate SMILES
O=NN(CCO)CCNc1ccc(NCCNCCO)c2c1C(=O)c1cccc(O)c1C2=O

Interpretation: A structural alert alone does not establish that a nitrosamine forms. Evaluate nitrite sources, amine reagents, pH, temperature, process sequence, purge and analytical evidence.

04India status for this compound

These results apply only to this exact compound name and CAS number. Confirm the current official instruments before making a regulatory decision.

NDPS / RCSNO EXACT MATCH FOUNDCAS 80189-44-2 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 80189-44-2 has no exact match in the reviewed SCOMET list.
Review date2026-08-01Recheck the current official instruments for the material, concentration, activity and date in question.

05Names and relationships

Associated parent compound

Mitoxantrone

View API and impurity family

Other names

  • Mitoxantrone EP Impurity B
  • 1-Deshydroxy Mitoxantrone
  • Novantron 1-Deshydroxy
  • 1-Hydroxy-5, 8-bis(2-((2-hydroxyethyl)amino)ethylamino)-9, 10-anthracenedione
  • 1, 4-Bis((2-((2-hydroxyethyl)amino)ethyl)amino)-5-hydroxy-9, 10-anthracenedione
  • Anthraquinone, 1, 4-bis(2-(2-hydroxyethylamino)ethylamino)-8-hydroxy-
  • 9, 10-Anthracenedione, 5-hydroxy-1, 4-bis((2-((2-hydroxyethyl)amino)ethyl)amino)-

Related records from the same parent family

06Documented history

Dated discovery, occurrence, use and issue claims are published only when a suitable primary or government source is available.

No dated history available

No verified discovery, first report, occurrence, use or issue event is currently available for this identity.

07Sources