EcoDrugPlus


Synonyms	AMITRYPTYLINE-N-OXIDE Ambivalon Amitriptyline oxide Amitriptyline-n-oxide Amitriptylinoxide Equilibrin J9.621K
Status
Molecule Category	Free-form
UNII	TYR2U59WMA
EPA CompTox	DTXSID50195758


InChI Key	ZPMKQFOGINQDAM-UHFFFAOYSA-N
Smiles	C[N+](C)([O-])CCC=C1c2ccccc2CCc2ccccc21
InChI	InChI=1S/C20H23NO/c1-21(2,22)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3

Property Name	Value
Molecular Formula	C20H23NO
Molecular Weight	293.41
AlogP	4.18
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	23.06
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	22.0

Resources	Reference
ChEBI	135224
ChEMBL	CHEMBL627
DrugBank	DB13114
DrugCentral	181
FDA SRS	TYR2U59WMA
PubChem	20313
SureChEMBL	SCHEMBL54518
ZINC	ZINC000001481969

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

AMITRIPTYLINOXIDE

Structure

Physicochemical Descriptors

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