EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	WOA57K8S5V
EPA CompTox	DTXSID10872396

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

WOA57K8S5V

EPA CompTox

DTXSID10872396


InChI Key	QWZLBLDNRUUYQI-UHFFFAOYSA-M
Smiles	[Cl-].O(C1=CC=C(C=C1C)C(C)(C)CC(C)(C)C)CCOCC[N+](C)(C)CC=2C=CC=CC2
InChI	InChI=1/C28H44NO2.ClH/c1-23-20-25(28(5,6)22-27(2,3)4)14-15-26(23)31-19-18-30-17-16-29(7,8)21-24-12-10-9-11-13-24;/h9-15,20H,16-19,21-22H2,1-8H3;1H/q+1;/p-1

InChI Key

QWZLBLDNRUUYQI-UHFFFAOYSA-M

Smiles

[Cl-].O(C1=CC=C(C=C1C)C(C)(C)CC(C)(C)C)CCOCC[N+](C)(C)CC=2C=CC=CC2

InChI

InChI=1/C28H44NO2.ClH/c1-23-20-25(28(5,6)22-27(2,3)4)14-15-26(23)31-19-18-30-17-16-29(7,8)21-24-12-10-9-11-13-24;/h9-15,20H,16-19,21-22H2,1-8H3;1H/q+1;/p-1

Property Name	Value
Molecular Formula	C28H44NO2
Molecular Weight	461.31
AlogP	3.38
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	11.0
Polar Surface Area	18.46
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C28H44NO2

Molecular Weight

461.31

AlogP

3.38

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

11.0

Polar Surface Area

18.46

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	1320-44-1
NORMAN SUSDAT
FDA SRS	WOA57K8S5V
PubChem	5702238

Resources

Reference

CAS NUMBER

1320-44-1

NORMAN SUSDAT

FDA SRS

WOA57K8S5V

PubChem

5702238

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

METHYLBENZETHONIUM CHLORIDE

Structure

Physicochemical Descriptors

Cross References