EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID9072026

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID9072026


InChI Key	FKQHSBAADFHUQW-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCC(=O)NCCN(CCNC(=O)CCCCCCCCCCCCCCCCC)CCC#N
InChI	InChI=1S/C43H84N4O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-42(48)45-37-40-47(39-33-36-44)41-38-46-43(49)35-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-35,37-41H2,1-2H3,(H,45,48)(H,46,49)

InChI Key

FKQHSBAADFHUQW-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCC(=O)NCCN(CCNC(=O)CCCCCCCCCCCCCCCCC)CCC#N

InChI

InChI=1S/C43H84N4O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-42(48)45-37-40-47(39-33-36-44)41-38-46-43(49)35-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-35,37-41H2,1-2H3,(H,45,48)(H,46,49)

Property Name	Value
Molecular Formula	C43H84N4O2
Molecular Weight	688.66
AlogP	13.64
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	40.0
Polar Surface Area	92.21
Heavy Atoms	49.0

Property Name

Value

Molecular Formula

C43H84N4O2

Molecular Weight

688.66

AlogP

13.64

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

40.0

Polar Surface Area

92.21

Heavy Atoms

49.0

Resources	Reference
CAS NUMBER	70055-52-6
NORMAN SUSDAT
PubChem	112359
ChemSpider	100716.0

Resources

Reference

CAS NUMBER

70055-52-6

NORMAN SUSDAT

PubChem

112359

ChemSpider

100716.0

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

OCTADECANAMIDE, N,N'-[[(2-CYANOETHYL)IMINO]DI-2,1-ETHANEDIYL]BIS-

Structure

Physicochemical Descriptors

Cross References