EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2PR66VC7CK
EPA CompTox	DTXSID4069397

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2PR66VC7CK

EPA CompTox

DTXSID4069397


InChI Key	TUISHUGHCOJZCP-UHFFFAOYSA-N
Smiles	O=C1C=CC(=O)N1c1ccc2c3ccccc3c3c2c1ccc3
InChI	InChI=1S/C20H11NO2/c22-18-10-11-19(23)21(18)17-9-8-15-13-5-2-1-4-12(13)14-6-3-7-16(17)20(14)15/h1-11H

InChI Key

TUISHUGHCOJZCP-UHFFFAOYSA-N

Smiles

O=C1C=CC(=O)N1c1ccc2c3ccccc3c3c2c1ccc3

InChI

InChI=1S/C20H11NO2/c22-18-10-11-19(23)21(18)17-9-8-15-13-5-2-1-4-12(13)14-6-3-7-16(17)20(14)15/h1-11H

Property Name	Value
Molecular Formula	C20H11N1O2
Molecular Weight	297.08
AlogP	3.92
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	37.38
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C20H11N1O2

Molecular Weight

297.08

AlogP

3.92

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

37.38

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	60354-76-9
NORMAN SUSDAT
FDA SRS	2PR66VC7CK
PubChem	108928
ChemSpider	97958.0

Resources

Reference

CAS NUMBER

60354-76-9

NORMAN SUSDAT

FDA SRS

2PR66VC7CK

PubChem

108928

ChemSpider

97958.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

1H-PYRROLE-2,5-DIONE, 1-(3-FLUORANTHENYL)-

Structure

Physicochemical Descriptors

Cross References