EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID2052368

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID2052368


InChI Key	KYVMYYMBMFHFLN-CLFAGFIQSA-N
Smiles	CCCCCCCCC=CCCCCCCCC(=O)NCCNCCNCCNCCNC(=O)CCCCCCCC=CCCCCCCCC
InChI	InChI=1S/C44H87N5O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43(50)48-41-39-46-37-35-45-36-38-47-40-42-49-44(51)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,45-47H,3-16,21-42H2,1-2H3,(H,48,50)(H,49,51)/b19-17+,20-18+

InChI Key

KYVMYYMBMFHFLN-CLFAGFIQSA-N

Smiles

CCCCCCCCC=CCCCCCCCC(=O)NCCNCCNCCNCCNC(=O)CCCCCCCC=CCCCCCCCC

InChI

InChI=1S/C44H87N5O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43(50)48-41-39-46-37-35-45-36-38-47-40-42-49-44(51)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,45-47H,3-16,21-42H2,1-2H3,(H,48,50)(H,49,51)/b19-17+,20-18+

Property Name	Value
Molecular Formula	C44H87N5O2
Molecular Weight	717.69
AlogP	11.74
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	42.0
Polar Surface Area	101.27
Heavy Atoms	51.0

Property Name

Value

Molecular Formula

C44H87N5O2

Molecular Weight

717.69

AlogP

11.74

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

42.0

Polar Surface Area

101.27

Heavy Atoms

51.0

Resources	Reference
CAS NUMBER	67785-94-8
NORMAN SUSDAT
PubChem	56841257
ChemSpider	21162376.0

Resources

Reference

CAS NUMBER

67785-94-8

NORMAN SUSDAT

PubChem

56841257

ChemSpider

21162376.0

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

(9Z,9'Z)-N,N'-[IMINOBIS(ETHANE-2,1-DIYLIMINOETHANE-2,1-DIYL)]BISOCTADEC-9-ENAMIDE

Structure

Physicochemical Descriptors

Cross References