EcoDrugPlus


Synonyms	Difemerine
Status
Molecule Category	Free-form
ATC	A03AA09
UNII	843C4UPZ2F
EPA CompTox	DTXSID80868569

Synonyms

Difemerine

Status

Molecule Category

Free-form

ATC

A03AA09

UNII

843C4UPZ2F

EPA CompTox

DTXSID80868569


InChI Key	WJIZVQNUJVMJAZ-UHFFFAOYSA-N
Smiles	CN(C)CC(C)(C)OC(=O)C(O)(c1ccccc1)c1ccccc1
InChI	InChI=1S/C20H25NO3/c1-19(2,15-21(3)4)24-18(22)20(23,16-11-7-5-8-12-16)17-13-9-6-10-14-17/h5-14,23H,15H2,1-4H3

InChI Key

WJIZVQNUJVMJAZ-UHFFFAOYSA-N

Smiles

CN(C)CC(C)(C)OC(=O)C(O)(c1ccccc1)c1ccccc1

InChI

InChI=1S/C20H25NO3/c1-19(2,15-21(3)4)24-18(22)20(23,16-11-7-5-8-12-16)17-13-9-6-10-14-17/h5-14,23H,15H2,1-4H3

Property Name	Value
Molecular Formula	C20H25NO3
Molecular Weight	327.42
AlogP	2.81
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	49.77
Molecular species	BASE
Aromatic Rings	2.0
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C20H25NO3

Molecular Weight

327.42

AlogP

2.81

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

49.77

Molecular species

BASE

Aromatic Rings

2.0

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	80387-96-8
ChEBI	135397
ChEMBL	CHEMBL3304486
DrugCentral	877
FDA SRS	843C4UPZ2F
PubChem	165124
SureChEMBL	SCHEMBL24130
ZINC	ZINC000044710394

Resources

Reference

CAS NUMBER

ChEBI

ChEMBL

DrugCentral

FDA SRS

PubChem

SureChEMBL

ZINC

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, 23^rd March 2026

DIFEMERINE

Structure

Physicochemical Descriptors

Cross References