EcoDrugPlus


Synonyms	Cetylpyridinium
Status
Molecule Category	Free-form
ATC	B05CA01 D08AJ03 D09AA07 R02AA06
UNII	CUB7JI0JV3
EPA CompTox	DTXSID8047979

Synonyms

Cetylpyridinium

Status

Molecule Category

Free-form

ATC

B05CA01 D08AJ03 D09AA07 R02AA06

UNII

CUB7JI0JV3

EPA CompTox

DTXSID8047979


InChI Key	NEUSVAOJNUQRTM-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCC[n+]1ccccc1
InChI	InChI=1S/C21H38N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22/h15,17-18,20-21H,2-14,16,19H2,1H3/q+1

InChI Key

NEUSVAOJNUQRTM-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCC[n+]1ccccc1

InChI

InChI=1S/C21H38N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22/h15,17-18,20-21H,2-14,16,19H2,1H3/q+1

Property Name	Value
Molecular Formula	C21H38N+
Molecular Weight	304.54
AlogP	6.46
Number of Rotational Bond	15.0
Polar Surface Area	3.88
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C21H38N+

Molecular Weight

304.54

AlogP

6.46

Number of Rotational Bond

15.0

Polar Surface Area

3.88

Molecular species

NEUTRAL

Aromatic Rings

1.0

Heavy Atoms

22.0

Resources	Reference
ChEBI	32914
ChEMBL	CHEMBL305906
DrugBank	DB11073
DrugCentral	3083
FDA SRS	CUB7JI0JV3
PubChem	2683
SureChEMBL	SCHEMBL122873
ZINC	ZINC000006845963

Resources

Reference

ChEBI

ChEMBL

DrugBank

DrugCentral

FDA SRS

PubChem

SureChEMBL

ZINC

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

CETYLPYRIDINIUM

Structure

Physicochemical Descriptors

Cross References