EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	83Z989L39X
EPA CompTox	DTXSID90197711

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

83Z989L39X

EPA CompTox

DTXSID90197711


InChI Key	PIINXYKJQGMIOZ-UHFFFAOYSA-N
Smiles	O=C(C(=O)c1ncccc1)c1ncccc1
InChI	InChI=1S/C12H8N2O2/c15-11(9-5-1-3-7-13-9)12(16)10-6-2-4-8-14-10/h1-8H

InChI Key

PIINXYKJQGMIOZ-UHFFFAOYSA-N

Smiles

O=C(C(=O)c1ncccc1)c1ncccc1

InChI

InChI=1S/C12H8N2O2/c15-11(9-5-1-3-7-13-9)12(16)10-6-2-4-8-14-10/h1-8H

Property Name	Value
Molecular Formula	C12H8N2O2
Molecular Weight	212.06
AlogP	1.54
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	3.0
Polar Surface Area	59.92
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C12H8N2O2

Molecular Weight

212.06

AlogP

1.54

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

3.0

Polar Surface Area

59.92

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	492-73-9
NORMAN SUSDAT
FDA SRS	83Z989L39X
PubChem	68115
ChemSpider	61423.0

Resources

Reference

CAS NUMBER

492-73-9

NORMAN SUSDAT

FDA SRS

83Z989L39X

PubChem

68115

ChemSpider

61423.0

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, 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

DI-2-PYRIDYLETHANEDIONE

Structure

Physicochemical Descriptors

Cross References