EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	1MO25S4CZP
EPA CompTox	DTXSID00963909

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

1MO25S4CZP

EPA CompTox

DTXSID00963909


InChI Key	MTRUDCIZADOOBK-UHFFFAOYSA-N
Smiles	O=C1C(CC2CCCO2)C(=O)N3N1c4ccccc4c5ccccc35
InChI	InChI=1S/C20H18N2O3/c23-19-16(12-13-6-5-11-25-13)20(24)22-18-10-4-2-8-15(18)14-7-1-3-9-17(14)21(19)22/h1-4,7-10,13,16H,5-6,11-12H2

InChI Key

MTRUDCIZADOOBK-UHFFFAOYSA-N

Smiles

O=C1C(CC2CCCO2)C(=O)N3N1c4ccccc4c5ccccc35

InChI

InChI=1S/C20H18N2O3/c23-19-16(12-13-6-5-11-25-13)20(24)22-18-10-4-2-8-15(18)14-7-1-3-9-17(14)21(19)22/h1-4,7-10,13,16H,5-6,11-12H2

Property Name	Value
Molecular Formula	C20H18N2O3
Molecular Weight	334.13
AlogP	3.15
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	49.85
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C20H18N2O3

Molecular Weight

334.13

AlogP

3.15

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

49.85

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	477-80-5
NORMAN SUSDAT
FDA SRS	1MO25S4CZP

Resources

Reference

CAS NUMBER

477-80-5

NORMAN SUSDAT

FDA SRS

1MO25S4CZP

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

CINNOFURADIONE

Structure

Physicochemical Descriptors

Cross References