EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	TUI5X0O724
EPA CompTox	DTXSID10891486

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

TUI5X0O724

EPA CompTox

DTXSID10891486


InChI Key	UNOPAPJVNIQNJP-UHFFFAOYSA-N
Smiles	CC(CN1C2=CC=CC=C2CCC3=CC=CC=C31)C[N+](C)(C)[O-]
InChI	InChI=1S/C20H26N2O/c1-16(15-22(2,3)23)14-21-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)21/h4-11,16H,12-15H2,1-3H3

InChI Key

UNOPAPJVNIQNJP-UHFFFAOYSA-N

Smiles

CC(CN1C2=CC=CC=C2CCC3=CC=CC=C31)C[N+](C)(C)[O-]

InChI

InChI=1S/C20H26N2O/c1-16(15-22(2,3)23)14-21-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)21/h4-11,16H,12-15H2,1-3H3

Property Name	Value
Molecular Formula	C20H26N2O1
Molecular Weight	310.2
AlogP	4.13
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	26.3
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C20H26N2O1

Molecular Weight

310.2

AlogP

4.13

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

26.3

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	14171-70-1
NORMAN SUSDAT
FDA SRS	TUI5X0O724
PubChem	14151360
ChemSpider	27524395.0

Resources

Reference

CAS NUMBER

14171-70-1

NORMAN SUSDAT

FDA SRS

TUI5X0O724

PubChem

14151360

ChemSpider

27524395.0

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

TRIMIPRAMINE N-OXIDE

Structure

Physicochemical Descriptors

Cross References