EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90884957

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90884957


InChI Key	QJRZJHNKYKBDSN-FKVHLOHMSA-N
Smiles	O=C(NCCCNCCCCCCCCC=CCCCCCCCC)CCCCCCCC=CCCCCCCCC
InChI	InChI=1/C39H76N2O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-40-37-34-38-41-39(42)35-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,40H,3-16,21-38H2,1-2H3,(H,41,42)

InChI Key

QJRZJHNKYKBDSN-FKVHLOHMSA-N

Smiles

O=C(NCCCNCCCCCCCCC=CCCCCCCCC)CCCCCCCC=CCCCCCCCC

InChI

InChI=1/C39H76N2O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-40-37-34-38-41-39(42)35-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,40H,3-16,21-38H2,1-2H3,(H,41,42)

Property Name	Value
Molecular Formula	C39H76N2O
Molecular Weight	588.6
AlogP	13.0
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	35.0
Polar Surface Area	44.62
Heavy Atoms	42.0

Property Name

Value

Molecular Formula

C39H76N2O

Molecular Weight

588.6

AlogP

13.0

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

35.0

Polar Surface Area

44.62

Heavy Atoms

42.0

Resources	Reference
CAS NUMBER	17081-40-2
NORMAN SUSDAT
PubChem	86935

Resources

Reference

CAS NUMBER

17081-40-2

NORMAN SUSDAT

PubChem

86935

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

(Z,Z)-N-[3-(9-OCTADECENYLAMINO)PROPYL]-9-OCTADECENAMIDE

Structure

Physicochemical Descriptors

Cross References