EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID20887911

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID20887911


InChI Key	GTKFSJLRKKMBFK-GDHRODDYSA-M
Smiles	[Cl-].CCN(Cc1ccccc1)c1ccc(/C=C(C#N)/C(=O)OCC[N+](C)(C)C)cc1
InChI	InChI=1S/C24H30N3O2/c1-5-26(19-21-9-7-6-8-10-21)23-13-11-20(12-14-23)17-22(18-25)24(28)29-16-15-27(2,3)4/h6-14,17H,5,15-16,19H2,1-4H3/q+1/b22-17+

InChI Key

GTKFSJLRKKMBFK-GDHRODDYSA-M

Smiles

[Cl-].CCN(Cc1ccccc1)c1ccc(/C=C(C#N)/C(=O)OCC[N+](C)(C)C)cc1

InChI

InChI=1S/C24H30N3O2/c1-5-26(19-21-9-7-6-8-10-21)23-13-11-20(12-14-23)17-22(18-25)24(28)29-16-15-27(2,3)4/h6-14,17H,5,15-16,19H2,1-4H3/q+1/b22-17+

Property Name	Value
Molecular Formula	C24H30N3O2
Molecular Weight	392.23
AlogP	3.87
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	9.0
Polar Surface Area	53.33
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C24H30N3O2

Molecular Weight

392.23

AlogP

3.87

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

9.0

Polar Surface Area

53.33

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	71550-24-8
NORMAN SUSDAT
PubChem	6441333
ChemSpider	4945515.0

Resources

Reference

CAS NUMBER

71550-24-8

NORMAN SUSDAT

PubChem

6441333

ChemSpider

4945515.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

ETHANAMINIUM, 2-[[2-CYANO-3-[4-[ETHYL(PHENYLMETHYL)AMINO]PHENYL]-1-OXO-2-PROPEN-1-YL]OXY]-N,N,N-TRIMETHYL-, CHLORIDE (1:1)

Structure

Physicochemical Descriptors

Cross References