EcoDrugPlus


Synonyms	Trimethyl-octadecyl-ammonium chloride
Molecule Category	Salt-form
UNII	CZ70647U92
Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Synonyms

Trimethyl-octadecyl-ammonium chloride

Molecule Category

Salt-form

UNII

Source

Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...


InChI Key	VBIIFPGSPJYLRR-UHFFFAOYSA-M
Smiles	[Cl-].CCCCCCCCCCCCCCCCCC[N+](C)(C)C
InChI	InChI=1S/C21H46N.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4;/h5-21H2,1-4H3;1H/q+1;/p-1

InChI Key

VBIIFPGSPJYLRR-UHFFFAOYSA-M

Smiles

[Cl-].CCCCCCCCCCCCCCCCCC[N+](C)(C)C

InChI

InChI=1S/C21H46N.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4;/h5-21H2,1-4H3;1H/q+1;/p-1

Property Name	Value
Molecular Formula	C21H46N.Cl
Molecular Weight	348.05
AlogP	6.68
Number of Rotational Bond	17.0
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C21H46N.Cl

Molecular Weight

348.05

AlogP

6.68

Number of Rotational Bond

17.0

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	112-03-8
ChEMBL	CHEMBL118745
FDA SRS	CZ70647U92
PubChem	8155
SureChEMBL	SCHEMBL28902

Resources

Reference

CAS NUMBER

ChEMBL

FDA SRS

PubChem

SureChEMBL

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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Last update: Monday, 3 November 2025

TRIMETHYL-OCTADECYL-AMMONIUM CHLORIDE

Structure

Physicochemical Descriptors

Cross References