EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9SPV5P3BG9
EPA CompTox	DTXSID20221078

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9SPV5P3BG9

EPA CompTox

DTXSID20221078


InChI Key	ORBIGZZHMAJXAZ-UHFFFAOYSA-N
Smiles	O=C(OC(=O)c1ccncc1)c1ccncc1
InChI	InChI=1S/C12H8N2O3/c15-11(9-1-5-13-6-2-9)17-12(16)10-3-7-14-8-4-10/h1-8H

InChI Key

ORBIGZZHMAJXAZ-UHFFFAOYSA-N

Smiles

O=C(OC(=O)c1ccncc1)c1ccncc1

InChI

InChI=1S/C12H8N2O3/c15-11(9-1-5-13-6-2-9)17-12(16)10-3-7-14-8-4-10/h1-8H

Property Name	Value
Molecular Formula	C12H8N2O3
Molecular Weight	228.05
AlogP	1.47
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	2.0
Polar Surface Area	69.15
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C12H8N2O3

Molecular Weight

228.05

AlogP

1.47

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

2.0

Polar Surface Area

69.15

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	7082-71-5
NORMAN SUSDAT
FDA SRS	9SPV5P3BG9
PubChem	81529
ChemSpider	73563.0

Resources

Reference

CAS NUMBER

7082-71-5

NORMAN SUSDAT

FDA SRS

9SPV5P3BG9

PubChem

81529

ChemSpider

73563.0

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

ISONICOTINIC ANHYDRIDE

Structure

Physicochemical Descriptors

Cross References