EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID20957885

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID20957885


InChI Key	GXSNJQVFIBEXRJ-UHFFFAOYSA-N
Smiles	[Cl-].N#CC(C1=CC=C(OC)C(OC)=C1)(CC)CCC[NH+](C)CCC2=CC=C(OC)C(OC)=C2
InChI	InChI=1/C26H36N2O4.ClH/c1-7-26(19-27,21-10-12-23(30-4)25(18-21)32-6)14-8-15-28(2)16-13-20-9-11-22(29-3)24(17-20)31-5;/h9-12,17-18H,7-8,13-16H2,1-6H3;1H

InChI Key

GXSNJQVFIBEXRJ-UHFFFAOYSA-N

Smiles

[Cl-].N#CC(C1=CC=C(OC)C(OC)=C1)(CC)CCC[NH+](C)CCC2=CC=C(OC)C(OC)=C2

InChI

InChI=1/C26H36N2O4.ClH/c1-7-26(19-27,21-10-12-23(30-4)25(18-21)32-6)14-8-15-28(2)16-13-20-9-11-22(29-3)24(17-20)31-5;/h9-12,17-18H,7-8,13-16H2,1-6H3;1H

Property Name	Value
Molecular Formula	C26H36N2O4
Molecular Weight	476.24
AlogP	5.27
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	13.0
Polar Surface Area	63.95
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C26H36N2O4

Molecular Weight

476.24

AlogP

5.27

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

13.0

Polar Surface Area

63.95

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	36622-28-3
NORMAN SUSDAT
PubChem	57358013

Resources

Reference

CAS NUMBER

36622-28-3

NORMAN SUSDAT

PubChem

57358013

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...

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Last update: Monday, 3 November 2025

(-)-[3-CYANO-3-(3,4-DIMETHOXYPHENYL)HEX-6-YL][2-(3,4-DIMETHOXYPHENYL)ETHYL]METHYLAMMONIUM CHLORIDE

Structure

Physicochemical Descriptors

Cross References