EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	EVX7NC9YVE
EPA CompTox	DTXSID20175345

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

EVX7NC9YVE

EPA CompTox

DTXSID20175345


InChI Key	PDRAHDYJNDYBNK-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCC(=O)N(CCO)CC(O)CN(CCO)C(=O)CCCCCCCCCCCCCCC
InChI	InChI=1S/C39H78N2O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-38(45)40(31-33-42)35-37(44)36-41(32-34-43)39(46)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37,42-44H,3-36H2,1-2H3

InChI Key

PDRAHDYJNDYBNK-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCC(=O)N(CCO)CC(O)CN(CCO)C(=O)CCCCCCCCCCCCCCC

InChI

InChI=1S/C39H78N2O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-38(45)40(31-33-42)35-37(44)36-41(32-34-43)39(46)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37,42-44H,3-36H2,1-2H3

Property Name	Value
Molecular Formula	C39H78N2O5
Molecular Weight	654.59
AlogP	8.95
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	36.0
Polar Surface Area	101.31
Heavy Atoms	46.0

Property Name

Value

Molecular Formula

C39H78N2O5

Molecular Weight

654.59

AlogP

8.95

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

36.0

Polar Surface Area

101.31

Heavy Atoms

46.0

Resources	Reference
CAS NUMBER	211184-47-3
NORMAN SUSDAT
FDA SRS	EVX7NC9YVE
PubChem	11193108
ChemSpider	4509.0

Resources

Reference

CAS NUMBER

211184-47-3

NORMAN SUSDAT

FDA SRS

EVX7NC9YVE

PubChem

11193108

ChemSpider

4509.0

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

HYDROXYPROPYL BISPALMITAMIDE MONOETHANOLAMIDE

Structure

Physicochemical Descriptors

Cross References