Chemical substance record

Palonosetron

135729-61-2C₁₉H₂₄N₂O296.414 g/mol

Organic/Inorganic Small MoleculeChEBI source record

An organic heterotricyclic compound that is an antiemetic used (as its hydrochloride salt) in combination with netupitant (under the trade name Akynzeo) to treat nausea and vomiting in patients undergoing cancer chemotherapy. — ChEBI

Safety references

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Identity & molecular properties

Source-linked values

CAS number	135729-61-2	ChEBI ↗
Molecular formula	C₁₉H₂₄N₂O	ChEBI ↗
Molar mass	296.414 g/mol	ChEBI ↗
Monoisotopic mass	296.18886 Da	ChEBI ↗
Formal charge	0	ChEBI ↗
ChEBI identifier	CHEBI:85161	ChEBI ↗

Cross-source molecular data

PubChem

Molar mass	296.4 g/mol	PubChem ↗
Exact mass	296.188863393 Da	PubChem ↗
Computed XLogP	2.8	PubChem ↗
Topological polar surface area (Å²)	23.6	PubChem ↗
H-bond donors	0	PubChem ↗
H-bond acceptors	2	PubChem ↗
Rotatable bonds	1	PubChem ↗

PubChem computed values are shown separately from the ChEBI record. An exact InChIKey match was used to connect the records. Molecular descriptors do not describe a supplied product’s purity, particle size or performance.

Names & structural identifiers

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Source preferred name

palonosetron

IUPAC name

(3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2,3,3a,4,5,6-hexahydro-1H-benzo[de]isoquinolin-1-one

InChIKey

CPZBLNMUGSZIPR-NVXWUHKLSA-N

SMILES

[H][C@]12CCCc3cccc(c31)C(=O)N([C@@H]1CN3CCC1CC3)C2

InChI

InChI=1S/C19H24N2O/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-21(19)17-12-20-9-7-13(17)8-10-20/h2,4,6,13,15,17H,1,3,5,7-12H2/t15-,17-/m1/s1

Names & synonyms

(3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2,3,3a,4,5,6-hexahydro-1H-benzo[de]isoquinolin-1-onepalonosetronum

Names are supplied by ChEBI. Trade names and related synonyms may describe a broader product context.

Classification & relationships

ChEBI ontology

organic heterotricyclic compoundChEBI parent class · 26979 ↗azabicycloalkaneChEBI parent class · 38295 ↗delta-lactamChEBI parent class · 77727 ↗

organic heterocyclic compound organic molecular entity

Roles recorded in ChEBI

antineoplastic agentserotonergic antagonistantiemeticophthalmology drug

Database role annotations describe reported biological or chemical roles; they are not product approvals or recommendations for use.

Mass ↔ amount of substance

Calculated from sourced mass

Amount

Input unit

Equivalent amount

0.00337366 mol

Uses 296.414 g/mol from ChEBI. Assumes the substance described by this record; no purity or concentration correction is applied.

Elemental composition

Theoretical mass fractions

C

Carbon · 19 atoms

76.99%

N

Nitrogen · 2 atoms

9.45%

H

Hydrogen · 24 atoms

8.16%

O

Oxygen · 1 atom

5.40%

Calculated theoretical mass fractions from the reported formula and PubChem periodic-table atomic masses. These are not assay or purity results.

Research & patent references

Selected source associations

A combination of aprepitant, palonosetron, and dexamethasone prevents emesis associated with anthracycline-containing regimens for patients with breast cancer. A retrospective study. ↗Breast cancer (Tokyo, Japan) · 2015 Mar · PMID 23653153

Effect of palonosetron on the QTc interval in patients undergoing sevoflurane anaesthesia. ↗British journal of anaesthesia · 2014 Mar · PMID 24129597

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Sources & record history

Checked 27 Sep 2026

Identity, formula, mass, synonyms & ontologyEMBL-EBI ChEBI · CHEBI:85161

Release 255, 9 September 2026. ChEBI three-star (manually annotated) source entry. View original record ↗ · CC BY 4.0

Additional molecular descriptorsNCBI PubChem · CID 6337614 · retrieved 2026-09-27

PubCAS formats source data, connects references and computes explicitly labelled conversions. CAS cross-references are supplied by ChEBI; they do not constitute CAS verification or endorsement.

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