EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID801004996

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID801004996


InChI Key	WVCSJELIICFXBX-UHFFFAOYSA-N
Smiles	[Cl-].O=C(NCCC[N+](C)(C)CC1=CC=C(Cl)C=C1Cl)CCCCCCCCCCCCCCCCC
InChI	InChI=1/C30H52Cl2N2O.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-30(35)33-23-19-24-34(2,3)26-27-21-22-28(31)25-29(27)32;/h21-22,25H,4-20,23-24,26H2,1-3H3;1H

InChI Key

WVCSJELIICFXBX-UHFFFAOYSA-N

Smiles

[Cl-].O=C(NCCC[N+](C)(C)CC1=CC=C(Cl)C=C1Cl)CCCCCCCCCCCCCCCCC

InChI

InChI=1/C30H52Cl2N2O.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-30(35)33-23-19-24-34(2,3)26-27-21-22-28(31)25-29(27)32;/h21-22,25H,4-20,23-24,26H2,1-3H3;1H

Property Name	Value
Molecular Formula	C30H53Cl2N2O
Molecular Weight	562.32
AlogP	9.4
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	22.0
Polar Surface Area	35.42
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C30H53Cl2N2O

Molecular Weight

562.32

AlogP

9.4

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

22.0

Polar Surface Area

35.42

Heavy Atoms

36.0

Resources	Reference
CAS NUMBER	84697-07-4
NORMAN SUSDAT
PubChem	3020080

Resources

Reference

CAS NUMBER

84697-07-4

NORMAN SUSDAT

PubChem

3020080

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

(2,4-DICHLOROBENZYL)DIMETHYL[3-[(1-OXOOCTADECYL)AMINO]PROPYL]AMMONIUM CHLORIDE

Structure

Physicochemical Descriptors

Cross References