EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	L5K93G9TQU
EPA CompTox	DTXSID3052272

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

L5K93G9TQU

EPA CompTox

DTXSID3052272


InChI Key	AVOOFNQIYITEED-UHFFFAOYSA-M
Smiles	[Cl-].OCC[N+](C)(CCO)CCCCCCCCCCCCCC
InChI	InChI=1/C19H42NO2.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20(2,16-18-21)17-19-22;/h21-22H,3-19H2,1-2H3;1H/q+1;/p-1

InChI Key

AVOOFNQIYITEED-UHFFFAOYSA-M

Smiles

[Cl-].OCC[N+](C)(CCO)CCCCCCCCCCCCCC

InChI

InChI=1/C19H42NO2.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20(2,16-18-21)17-19-22;/h21-22H,3-19H2,1-2H3;1H/q+1;/p-1

Property Name	Value
Molecular Formula	C19H42NO2
Molecular Weight	351.29
AlogP	1.12
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	17.0
Polar Surface Area	40.46
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C19H42NO2

Molecular Weight

351.29

AlogP

1.12

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

17.0

Polar Surface Area

40.46

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	60687-90-3
NORMAN SUSDAT
FDA SRS	L5K93G9TQU
PubChem	21149487

Resources

Reference

CAS NUMBER

60687-90-3

NORMAN SUSDAT

FDA SRS

L5K93G9TQU

PubChem

21149487

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

BIS(2-HYDROXYETHYL)METHYLTETRADECYLAMMONIUM CHLORIDE

Structure

Physicochemical Descriptors

Cross References