EcoDrugPlus


Keyword(s):	Surfactants
Molecule Category	Free-form
UNII	UMO7T7E1XN
EPA CompTox	DTXSID7047013

Keyword(s):

Surfactants

Molecule Category

Free-form

UNII

UMO7T7E1XN

EPA CompTox

DTXSID7047013


InChI Key	FWLORMQUOWCQPO-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1
InChI	InChI=1S/C27H50N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-28(2,3)26-27-23-20-19-21-24-27/h19-21,23-24H,4-18,22,25-26H2,1-3H3/q+1

InChI Key

FWLORMQUOWCQPO-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1

InChI

InChI=1S/C27H50N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-28(2,3)26-27-23-20-19-21-24-27/h19-21,23-24H,4-18,22,25-26H2,1-3H3/q+1

Property Name	Value
Molecular Formula	C27H50N1
Molecular Weight	388.39
AlogP	8.52
Number of Rotational Bond	19.0
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C27H50N1

Molecular Weight

388.39

AlogP

8.52

Number of Rotational Bond

19.0

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	37612-69-4
NORMAN SUSDAT
FDA SRS	UMO7T7E1XN
PubChem	31205
ChemSpider	28946.0

Resources

Reference

CAS NUMBER

37612-69-4

NORMAN SUSDAT

FDA SRS

UMO7T7E1XN

PubChem

31205

ChemSpider

28946.0

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

DIMETHYLOCTADECYLBENZYLAMMONIUM

Structure

Physicochemical Descriptors

Cross References