EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70218312

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70218312


InChI Key	BEGOFGGVFXBVLG-UHFFFAOYSA-N
Smiles	O=C(OCCN1C(=NCC1)CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC
InChI	InChI=1/C40H78N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-41-35-36-42(39)37-38-44-40(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-38H2,1-2H3

InChI Key

BEGOFGGVFXBVLG-UHFFFAOYSA-N

Smiles

O=C(OCCN1C(=NCC1)CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC

InChI

InChI=1/C40H78N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-41-35-36-42(39)37-38-44-40(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-38H2,1-2H3

Property Name	Value
Molecular Formula	C40H78N2O2
Molecular Weight	618.61
AlogP	12.77
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	35.0
Polar Surface Area	41.9
Heavy Atoms	44.0

Property Name

Value

Molecular Formula

C40H78N2O2

Molecular Weight

618.61

AlogP

12.77

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

35.0

Polar Surface Area

41.9

Heavy Atoms

44.0

Resources	Reference
CAS NUMBER	68134-26-9
NORMAN SUSDAT
PubChem	109582

Resources

Reference

CAS NUMBER

68134-26-9

NORMAN SUSDAT

PubChem

109582

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

2-(2-HEPTADECYL-4,5-DIHYDRO-1H-IMIDAZOL-1-YL)ETHYL STEARATE

Structure

Physicochemical Descriptors

Cross References