EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID5052670

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID5052670


InChI Key	NOWNHFCLWUPOCO-UHFFFAOYNA-N
Smiles	CCCCCCC(O)CCCCCCCCCCC(=O)NCC1=CC(CNC(=O)CCCCCCCCCCC(O)CCCCCC)=CC=C1
InChI	InChI=1S/C44H80N2O4/c1-3-5-7-21-30-41(47)32-23-17-13-9-11-15-19-25-34-43(49)45-37-39-28-27-29-40(36-39)38-46-44(50)35-26-20-16-12-10-14-18-24-33-42(48)31-22-8-6-4-2/h27-29,36,41-42,47-48H,3-26,30-35,37-38H2,1-2H3,(H,45,49)(H,46,50)/t41-,42+

InChI Key

NOWNHFCLWUPOCO-UHFFFAOYNA-N

Smiles

CCCCCCC(O)CCCCCCCCCCC(=O)NCC1=CC(CNC(=O)CCCCCCCCCCC(O)CCCCCC)=CC=C1

InChI

InChI=1S/C44H80N2O4/c1-3-5-7-21-30-41(47)32-23-17-13-9-11-15-19-25-34-43(49)45-37-39-28-27-29-40(36-39)38-46-44(50)35-26-20-16-12-10-14-18-24-33-42(48)31-22-8-6-4-2/h27-29,36,41-42,47-48H,3-26,30-35,37-38H2,1-2H3,(H,45,49)(H,46,50)/t41-,42+

Property Name	Value
Molecular Formula	C44H80N2O4
Molecular Weight	700.61
AlogP	13.06
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	36.0
Polar Surface Area	105.64
Heavy Atoms	50.0

Property Name

Value

Molecular Formula

C44H80N2O4

Molecular Weight

700.61

AlogP

13.06

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

36.0

Polar Surface Area

105.64

Heavy Atoms

50.0

Resources	Reference
CAS NUMBER	128554-52-9
NORMAN SUSDAT
ChemSpider	13442673.0

Resources

Reference

CAS NUMBER

128554-52-9

NORMAN SUSDAT

ChemSpider

13442673.0

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'-(BENZENE-1,3-DIYLDIMETHANEDIYL)BIS(12-HYDROXYOCTADECANAMIDE)

Structure

Physicochemical Descriptors

Cross References