EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID70915879

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID70915879


InChI Key	LABKLUVCGXWNBH-UHFFFAOYSA-N
Smiles	[Cl-].O=C(NCCCCCCCCCCCCCCCCCC)NCCC[N+](C)(C)CC(O)CCl
InChI	InChI=1/C27H56ClN3O2.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-29-27(33)30-22-20-23-31(2,3)25-26(32)24-28;/h26,32H,4-25H2,1-3H3,(H-,29,30,33);1H

InChI Key

LABKLUVCGXWNBH-UHFFFAOYSA-N

Smiles

[Cl-].O=C(NCCCCCCCCCCCCCCCCCC)NCCC[N+](C)(C)CC(O)CCl

InChI

InChI=1/C27H56ClN3O2.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-29-27(33)30-22-20-23-31(2,3)25-26(32)24-28;/h26,32H,4-25H2,1-3H3,(H-,29,30,33);1H

Property Name	Value
Molecular Formula	C27H57ClN3O2
Molecular Weight	525.38
AlogP	6.04
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	24.0
Polar Surface Area	67.68
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C27H57ClN3O2

Molecular Weight

525.38

AlogP

6.04

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

24.0

Polar Surface Area

67.68

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	94248-89-2
NORMAN SUSDAT
PubChem	3024158

Resources

Reference

CAS NUMBER

94248-89-2

NORMAN SUSDAT

PubChem

3024158

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-CHLORO-2-HYDROXYPROPYL)DIMETHYL[3-[[(OCTADECYLAMINO)CARBONYL]AMINO]PROPYL]AMMONIUM CHLORIDE

Structure

Physicochemical Descriptors

Cross References