EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Salt-form
EPA CompTox	DTXSID0029399

Keyword(s):

Food Contact Chemicals

Molecule Category

Salt-form

EPA CompTox

DTXSID0029399


InChI Key	NUCJYHHDSCEKQN-UHFFFAOYSA-M
Smiles	[Cl-].CCCCCCCCCCCCCCCCCC(=O)OCC[N+](C)(C)CCOC(=O)CCCCCCCCCCCCCCCCC
InChI	InChI=1/C42H84NO4.ClH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41(44)46-39-37-43(3,4)38-40-47-42(45)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h5-40H2,1-4H3;1H/q+1;/p-1

InChI Key

NUCJYHHDSCEKQN-UHFFFAOYSA-M

Smiles

[Cl-].CCCCCCCCCCCCCCCCCC(=O)OCC[N+](C)(C)CCOC(=O)CCCCCCCCCCCCCCCCC

InChI

InChI=1/C42H84NO4.ClH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41(44)46-39-37-43(3,4)38-40-47-42(45)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h5-40H2,1-4H3;1H/q+1;/p-1

Property Name	Value
Molecular Formula	C42H84ClNO4
Molecular Weight	701.61
AlogP	9.68
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	38.0
Polar Surface Area	52.6
Heavy Atoms	48.0

Property Name

Value

Molecular Formula

C42H84ClNO4

Molecular Weight

701.61

AlogP

9.68

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

38.0

Polar Surface Area

52.6

Heavy Atoms

48.0

Resources	Reference
CAS NUMBER	67846-68-8
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

67846-68-8

NORMAN SUSDAT

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

DIMETHYLBIS(2-((1-OXOOCTADECYL)OXY)ETHYL)AMMONIUM CHLORIDE

Structure

Physicochemical Descriptors

Cross References