EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	U4TFJ7GB6T
EPA CompTox	DTXSID5046229

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

U4TFJ7GB6T

EPA CompTox

DTXSID5046229


InChI Key	JNEZCZPNQCQCFK-UHFFFAOYSA-N
Smiles	CC(=O)Nc1ccc(OCCOCCOc2ccc(NC(=O)C)cc2)cc1
InChI	InChI=1S/C20H24N2O5/c1-15(23)21-17-3-7-19(8-4-17)26-13-11-25-12-14-27-20-9-5-18(6-10-20)22-16(2)24/h3-10H,11-14H2,1-2H3,(H,21,23)(H,22,24)

InChI Key

JNEZCZPNQCQCFK-UHFFFAOYSA-N

Smiles

CC(=O)Nc1ccc(OCCOCCOc2ccc(NC(=O)C)cc2)cc1

InChI

InChI=1S/C20H24N2O5/c1-15(23)21-17-3-7-19(8-4-17)26-13-11-25-12-14-27-20-9-5-18(6-10-20)22-16(2)24/h3-10H,11-14H2,1-2H3,(H,21,23)(H,22,24)

Property Name	Value
Molecular Formula	C20H24N2O5
Molecular Weight	372.17
AlogP	4.38
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	10.0
Polar Surface Area	92.87
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C20H24N2O5

Molecular Weight

372.17

AlogP

4.38

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

10.0

Polar Surface Area

92.87

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	36141-82-9
NORMAN SUSDAT
FDA SRS	U4TFJ7GB6T
PubChem	37384
ChemSpider	34298.0

Resources

Reference

CAS NUMBER

36141-82-9

NORMAN SUSDAT

FDA SRS

U4TFJ7GB6T

PubChem

37384

ChemSpider

34298.0

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

DIAMFENETIDE

Structure

Physicochemical Descriptors

Cross References