EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID50195753

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID50195753


InChI Key	BGEMFQCZIBYDGZ-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCC(=O)NCCNCCNC(=O)CCCCCCCCCCC
InChI	InChI=1S/C28H57N3O2/c1-3-5-7-9-11-13-15-17-19-21-27(32)30-25-23-29-24-26-31-28(33)22-20-18-16-14-12-10-8-6-4-2/h29H,3-26H2,1-2H3,(H,30,32)(H,31,33)

InChI Key

BGEMFQCZIBYDGZ-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCC(=O)NCCNCCNC(=O)CCCCCCCCCCC

InChI

InChI=1S/C28H57N3O2/c1-3-5-7-9-11-13-15-17-19-21-27(32)30-25-23-29-24-26-31-28(33)22-20-18-16-14-12-10-8-6-4-2/h29H,3-26H2,1-2H3,(H,30,32)(H,31,33)

Property Name	Value
Molecular Formula	C28H57N3O2
Molecular Weight	467.45
AlogP	8.33
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	26.0
Polar Surface Area	77.21
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C28H57N3O2

Molecular Weight

467.45

AlogP

8.33

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

26.0

Polar Surface Area

77.21

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	43161-97-3
NORMAN SUSDAT
PubChem	6451967
ChemSpider	4954413.0

Resources

Reference

CAS NUMBER

43161-97-3

NORMAN SUSDAT

PubChem

6451967

ChemSpider

4954413.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

N,N'-(IMINODIETHYLENE)BIS(DODECANAMIDE)

Structure

Physicochemical Descriptors

Cross References