EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8UG1323C03
EPA CompTox	DTXSID90197296

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8UG1323C03

EPA CompTox

DTXSID90197296


InChI Key	FTOLAXZXUUHQQX-UHFFFAOYSA-N
Smiles	O=C1CCC(=O)N1OC(=O)C2(CCN(CC2)CCC(C#N)(c3ccccc3)c4ccccc4)c5ccccc5
InChI	InChI=1S/C32H31N3O4/c33-24-32(26-12-6-2-7-13-26,27-14-8-3-9-15-27)20-23-34-21-18-31(19-22-34,25-10-4-1-5-11-25)30(38)39-35-28(36)16-17-29(35)37/h1-15H,16-23H2

InChI Key

FTOLAXZXUUHQQX-UHFFFAOYSA-N

Smiles

O=C1CCC(=O)N1OC(=O)C2(CCN(CC2)CCC(C#N)(c3ccccc3)c4ccccc4)c5ccccc5

InChI

InChI=1S/C32H31N3O4/c33-24-32(26-12-6-2-7-13-26,27-14-8-3-9-15-27)20-23-34-21-18-31(19-22-34,25-10-4-1-5-11-25)30(38)39-35-28(36)16-17-29(35)37/h1-15H,16-23H2

Property Name	Value
Molecular Formula	C32H31N3O4
Molecular Weight	521.23
AlogP	4.53
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	8.0
Polar Surface Area	90.71
Heavy Atoms	39.0

Property Name

Value

Molecular Formula

C32H31N3O4

Molecular Weight

521.23

AlogP

4.53

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

8.0

Polar Surface Area

90.71

Heavy Atoms

39.0

Resources	Reference
CAS NUMBER	47806-92-8
NORMAN SUSDAT
FDA SRS	8UG1323C03

Resources

Reference

CAS NUMBER

47806-92-8

NORMAN SUSDAT

FDA SRS

8UG1323C03

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

DIFENOXIMIDE

Structure

Physicochemical Descriptors

Cross References