EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID90917597

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID90917597


InChI Key	LKVRKEFXIWVRRJ-UHFFFAOYSA-M
Smiles	[Cl-].ClC1=CC=C(OC[N+](C)(C)CCCCCCCC)C(Cl)=C1
InChI	InChI=1/C17H28Cl2NO.ClH/c1-4-5-6-7-8-9-12-20(2,3)14-21-17-11-10-15(18)13-16(17)19;/h10-11,13H,4-9,12,14H2,1-3H3;1H/q+1;/p-1

InChI Key

LKVRKEFXIWVRRJ-UHFFFAOYSA-M

Smiles

[Cl-].ClC1=CC=C(OC[N+](C)(C)CCCCCCCC)C(Cl)=C1

InChI

InChI=1/C17H28Cl2NO.ClH/c1-4-5-6-7-8-9-12-20(2,3)14-21-17-11-10-15(18)13-16(17)19;/h10-11,13H,4-9,12,14H2,1-3H3;1H/q+1;/p-1

Property Name	Value
Molecular Formula	C17H28Cl2NO
Molecular Weight	367.12
AlogP	2.77
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	10.0
Polar Surface Area	9.23
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C17H28Cl2NO

Molecular Weight

367.12

AlogP

2.77

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

10.0

Polar Surface Area

9.23

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	93840-58-5
NORMAN SUSDAT
PubChem	21149730

Resources

Reference

CAS NUMBER

93840-58-5

NORMAN SUSDAT

PubChem

21149730

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

[(2,4-DICHLOROPHENOXY)METHYL]DIMETHYLOCTYLAMMONIUM CHLORIDE

Structure

Physicochemical Descriptors

Cross References