EcoDrugPlus


Keyword(s):	Surfactants
Molecule Category	Free-form
UNII	4IK22DF4OU
EPA CompTox	DTXSID9043770

Keyword(s):

Surfactants

Molecule Category

Free-form

UNII

4IK22DF4OU

EPA CompTox

DTXSID9043770


InChI Key	ZFQMTVNLDNXRNQ-UHFFFAOYSA-O
Smiles	CC[N+](CC)(CC(=O)Nc1c(C)cccc1C)Cc1ccccc1
InChI	InChI=1S/C21H28N2O/c1-5-23(6-2,15-19-13-8-7-9-14-19)16-20(24)22-21-17(3)11-10-12-18(21)4/h7-14H,5-6,15-16H2,1-4H3/p+1

InChI Key

ZFQMTVNLDNXRNQ-UHFFFAOYSA-O

Smiles

CC[N+](CC)(CC(=O)Nc1c(C)cccc1C)Cc1ccccc1

InChI

InChI=1S/C21H28N2O/c1-5-23(6-2,15-19-13-8-7-9-14-19)16-20(24)22-21-17(3)11-10-12-18(21)4/h7-14H,5-6,15-16H2,1-4H3/p+1

Property Name	Value
Molecular Formula	C21H29N2O1
Molecular Weight	325.23
AlogP	4.95
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	32.59
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C21H29N2O1

Molecular Weight

325.23

AlogP

4.95

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

32.59

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	47324-98-1
NORMAN SUSDAT
FDA SRS	4IK22DF4OU
PubChem	15488
ChemSpider	14735.0

Resources

Reference

CAS NUMBER

47324-98-1

NORMAN SUSDAT

FDA SRS

4IK22DF4OU

PubChem

15488

ChemSpider

14735.0

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

DENATONIUM

Structure

Physicochemical Descriptors

Cross References