EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID101004707

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID101004707


InChI Key	SLWIQSRFLVLCFD-UHFFFAOYSA-M
Smiles	[Cl-].OCC[N+](C)(C)CC1=CC=C(C=C1)CCCCCCCCCCCC
InChI	InChI=1/C23H42NO.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-22-15-17-23(18-16-22)21-24(2,3)19-20-25;/h15-18,25H,4-14,19-21H2,1-3H3;1H/q+1;/p-1

InChI Key

SLWIQSRFLVLCFD-UHFFFAOYSA-M

Smiles

[Cl-].OCC[N+](C)(C)CC1=CC=C(C=C1)CCCCCCCCCCCC

InChI

InChI=1/C23H42NO.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-22-15-17-23(18-16-22)21-24(2,3)19-20-25;/h15-18,25H,4-14,19-21H2,1-3H3;1H/q+1;/p-1

Property Name	Value
Molecular Formula	C23H42NO
Molecular Weight	383.3
AlogP	2.72
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	15.0
Polar Surface Area	20.23
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C23H42NO

Molecular Weight

383.3

AlogP

2.72

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

15.0

Polar Surface Area

20.23

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	84434-69-5
NORMAN SUSDAT
PubChem	3019887

Resources

Reference

CAS NUMBER

84434-69-5

NORMAN SUSDAT

PubChem

3019887

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

(P-DODECYLBENZYL)(2-HYDROXYETHYL)DIMETHYLAMMONIUM CHLORIDE

Structure

Physicochemical Descriptors

Cross References