EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID10917014

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID10917014


InChI Key	XLXNBZYNEIRAJA-UHFFFAOYSA-N
Smiles	[Cl-].O(C1=CC=C(C=C1OCC)C2=[NH+]C=CC3=CC(OCC)=C(OCC)C=C32)CC
InChI	InChI=1/C23H27NO4.ClH/c1-5-25-19-10-9-17(14-20(19)26-6-2)23-18-15-22(28-8-4)21(27-7-3)13-16(18)11-12-24-23;/h9-15H,5-8H2,1-4H3;1H

InChI Key

XLXNBZYNEIRAJA-UHFFFAOYSA-N

Smiles

[Cl-].O(C1=CC=C(C=C1OCC)C2=[NH+]C=CC3=CC(OCC)=C(OCC)C=C32)CC

InChI

InChI=1/C23H27NO4.ClH/c1-5-25-19-10-9-17(14-20(19)26-6-2)23-18-15-22(28-8-4)21(27-7-3)13-16(18)11-12-24-23;/h9-15H,5-8H2,1-4H3;1H

Property Name	Value
Molecular Formula	C23H27NO4
Molecular Weight	417.17
AlogP	5.92
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	9.0
Polar Surface Area	49.81
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C23H27NO4

Molecular Weight

417.17

AlogP

5.92

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

9.0

Polar Surface Area

49.81

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	93940-25-1
NORMAN SUSDAT
PubChem	16205884

Resources

Reference

CAS NUMBER

93940-25-1

NORMAN SUSDAT

PubChem

16205884

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

1-(3,4-DIETHOXYPHENYL)-6,7-DIETHOXYISOQUINOLINIUM CHLORIDE

Structure

Physicochemical Descriptors

Cross References