EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90234377

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90234377


InChI Key	VCQYHVFEMBIZQT-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCC(=O)NCCN(CCNC(=O)CCCCCCCCCCCCCCCCC)C(=O)C
InChI	InChI=1S/C42H83N3O3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(47)43-36-38-45(40(3)46)39-37-44-42(48)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h4-39H2,1-3H3,(H,43,47)(H,44,48)

InChI Key

VCQYHVFEMBIZQT-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCC(=O)NCCN(CCNC(=O)CCCCCCCCCCCCCCCCC)C(=O)C

InChI

InChI=1S/C42H83N3O3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(47)43-36-38-45(40(3)46)39-37-44-42(48)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h4-39H2,1-3H3,(H,43,47)(H,44,48)

Property Name	Value
Molecular Formula	C42H83N3O3
Molecular Weight	677.64
AlogP	13.27
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	38.0
Polar Surface Area	85.49
Heavy Atoms	48.0

Property Name

Value

Molecular Formula

C42H83N3O3

Molecular Weight

677.64

AlogP

13.27

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

38.0

Polar Surface Area

85.49

Heavy Atoms

48.0

Resources	Reference
CAS NUMBER	85187-61-7
NORMAN SUSDAT
PubChem	44151174
ChemSpider	21164725.0

Resources

Reference

CAS NUMBER

85187-61-7

NORMAN SUSDAT

PubChem

44151174

ChemSpider

21164725.0

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'-((ACETYLIMINO)DIETHANE-1,2-DIYL)DISTEARAMIDE

Structure

Physicochemical Descriptors

Cross References