EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	L0L63QBW5H
EPA CompTox	DTXSID40885853

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

L0L63QBW5H

EPA CompTox

DTXSID40885853


InChI Key	JTTBZVHEXMQSMM-UHFFFAOYSA-M
Smiles	[Cl-].ClCC(O)C[N+](C)(C)CCCCCCCCCCCC
InChI	InChI=1/C17H37ClNO.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-19(2,3)16-17(20)15-18;/h17,20H,4-16H2,1-3H3;1H/q+1;/p-1

InChI Key

JTTBZVHEXMQSMM-UHFFFAOYSA-M

Smiles

[Cl-].ClCC(O)C[N+](C)(C)CCCCCCCCCCCC

InChI

InChI=1/C17H37ClNO.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-19(2,3)16-17(20)15-18;/h17,20H,4-16H2,1-3H3;1H/q+1;/p-1

Property Name	Value
Molecular Formula	C17H37ClNO
Molecular Weight	341.23
AlogP	1.59
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	14.0
Polar Surface Area	20.23
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C17H37ClNO

Molecular Weight

341.23

AlogP

1.59

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

14.0

Polar Surface Area

20.23

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	41892-01-7
NORMAN SUSDAT
FDA SRS	L0L63QBW5H
PubChem	39044

Resources

Reference

CAS NUMBER

41892-01-7

NORMAN SUSDAT

FDA SRS

L0L63QBW5H

PubChem

39044

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)DODECYLDIMETHYLAMMONIUM CHLORIDE

Structure

Physicochemical Descriptors

Cross References