EcoDrugPlus


Synonyms	Acscn-9168 Difenoxin Diphenoxylate related compound a Diphenoxylic acid IDS-ND-007 Lyspafen MCN-JR-15,403-11 Mcn-jr 15403-11 R 15,403 [AS HYDROCHLORIDE] R-15403
Status
Molecule Category	Free-form
ATC	A07DA04
UNII	3ZZ5BJ9F2Q
EPA CompTox	DTXSID0022931


InChI Key	UFIVBRCCIRTJTN-UHFFFAOYSA-N
Smiles	N#CC(CCN1CCC(C(=O)O)(c2ccccc2)CC1)(c1ccccc1)c1ccccc1
InChI	InChI=1S/C28H28N2O2/c29-22-28(24-12-6-2-7-13-24,25-14-8-3-9-15-25)18-21-30-19-16-27(17-20-30,26(31)32)23-10-4-1-5-11-23/h1-15H,16-21H2,(H,31,32)

Property Name	Value
Molecular Formula	C28H28N2O2
Molecular Weight	424.54
AlogP	5.0
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	64.33
Molecular species	ZWITTERION
Aromatic Rings	3.0
Heavy Atoms	32.0

Resources	Reference
ChEBI	4534
ChEMBL	CHEMBL1201321
DrugBank	DB01501
DrugCentral	878
FDA SRS	3ZZ5BJ9F2Q
Guide to Pharmacology	7592
KEGG	C07871
PubChem	34328
SureChEMBL	SCHEMBL123801
ZINC	ZINC000000601317

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...

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Last update: Monday, 3 November 2025

DIFENOXIN

Structure

Physicochemical Descriptors

Related Entries

Cross References