EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID4067193

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID4067193


InChI Key	GPCJRELNZBJORK-UHFFFAOYSA-N
Smiles	O=C(NCCN1C(=NCC1)CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC
InChI	InChI=1/C40H79N3O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-41-35-37-43(39)38-36-42-40(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-38H2,1-2H3,(H,42,44)

InChI Key

GPCJRELNZBJORK-UHFFFAOYSA-N

Smiles

O=C(NCCN1C(=NCC1)CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC

InChI

InChI=1/C40H79N3O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-41-35-37-43(39)38-36-42-40(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-38H2,1-2H3,(H,42,44)

Property Name	Value
Molecular Formula	C40H79N3O
Molecular Weight	617.62
AlogP	13.18
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	35.0
Polar Surface Area	48.19
Heavy Atoms	44.0

Property Name

Value

Molecular Formula

C40H79N3O

Molecular Weight

617.62

AlogP

13.18

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

35.0

Polar Surface Area

48.19

Heavy Atoms

44.0

Resources	Reference
CAS NUMBER	26272-76-4
NORMAN SUSDAT
PubChem	111944

Resources

Reference

CAS NUMBER

26272-76-4

NORMAN SUSDAT

PubChem

111944

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...

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Last update: Monday, 3 November 2025

N-[2-(2-HEPTADECYL-4,5-DIHYDRO-1H-IMIDAZOL-1-YL)ETHYL]STEARAMIDE

Structure

Physicochemical Descriptors

Cross References