EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID5052385

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID5052385


InChI Key	FKWUKIQLDIORHQ-UHFFFAOYSA-M
Smiles	OS(=O)(=O)[O-].CCCCCCCC/C=C/CCCCCCC[C+]1N(CC)CCN1CCO
InChI	InChI=1S/C24H48N2O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-25(4-2)20-21-26(24)22-23-27/h11-12,24,27H,3-10,13-23H2,1-2H3/b12-11+/t24-/m0/s1

InChI Key

FKWUKIQLDIORHQ-UHFFFAOYSA-M

Smiles

OS(=O)(=O)[O-].CCCCCCCC/C=C/CCCCCCC[C+]1N(CC)CCN1CCO

InChI

InChI=1S/C24H48N2O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-25(4-2)20-21-26(24)22-23-27/h11-12,24,27H,3-10,13-23H2,1-2H3/b12-11+/t24-/m0/s1

Property Name	Value
Molecular Formula	C24H48N2O1
Molecular Weight	380.38
AlogP	5.98
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	18.0
Polar Surface Area	26.71
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C24H48N2O1

Molecular Weight

380.38

AlogP

5.98

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

18.0

Polar Surface Area

26.71

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	68039-12-3
NORMAN SUSDAT
PubChem	109623
ChemSpider	4941781.0

Resources

Reference

CAS NUMBER

68039-12-3

NORMAN SUSDAT

PubChem

109623

ChemSpider

4941781.0

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

1-ETHYL-2-(HEPTADEC-8-EN-1-YL)-3-(2-HYDROXYETHYL)-4,5-DIHYDRO-1H-IMIDAZOL-3-IUM ETHYL SULFATE

Structure

Physicochemical Descriptors

Cross References