EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Salt-form
UNII	FU19SYM476
EPA CompTox	DTXSID4051245

Keyword(s):

Food Contact Chemicals

Molecule Category

Salt-form

UNII

FU19SYM476

EPA CompTox

DTXSID4051245


InChI Key	QDQHWKZZJJDBND-UHFFFAOYSA-M
Smiles	CCCCCCCCCCCCCCCC[N+]1(CC)CCOCC1.CCOS(=O)(=O)[O-]
InChI	InChI=1/C22H46NO.C2H6O4S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(4-2)19-21-24-22-20-23;1-2-6-7(3,4)5/h3-22H2,1-2H3;2H2,1H3,(H,3,4,5)/q+1;/p-1

InChI Key

QDQHWKZZJJDBND-UHFFFAOYSA-M

Smiles

CCCCCCCCCCCCCCCC[N+]1(CC)CCOCC1.CCOS(=O)(=O)[O-]

InChI

InChI=1/C22H46NO.C2H6O4S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(4-2)19-21-24-22-20-23;1-2-6-7(3,4)5/h3-22H2,1-2H3;2H2,1H3,(H,3,4,5)/q+1;/p-1

Property Name	Value
Molecular Formula	C24H51NO5S
Molecular Weight	465.35
AlogP	5.82
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	18.0
Polar Surface Area	75.66
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C24H51NO5S

Molecular Weight

465.35

AlogP

5.82

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

18.0

Polar Surface Area

75.66

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	78-21-7
NORMAN SUSDAT
FDA SRS	FU19SYM476

Resources

Reference

CAS NUMBER

78-21-7

NORMAN SUSDAT

FDA SRS

FU19SYM476

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

CETYLETHYLMORPHOLINIUM ETHOSULFATE

Structure

Physicochemical Descriptors

Cross References