EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8Y9CU8XT6P
EPA CompTox	DTXSID60152852

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8Y9CU8XT6P

EPA CompTox

DTXSID60152852


InChI Key	NMOWGWOAPRKWIR-UHFFFAOYSA-N
Smiles	[O-]C(=O)c1nc2c([nH]c1=O)cccc2
InChI	InChI=1S/C9H6N2O3/c12-8-7(9(13)14)10-5-3-1-2-4-6(5)11-8/h1-4H,(H,11,12)(H,13,14)

InChI Key

NMOWGWOAPRKWIR-UHFFFAOYSA-N

Smiles

[O-]C(=O)c1nc2c([nH]c1=O)cccc2

InChI

InChI=1S/C9H6N2O3/c12-8-7(9(13)14)10-5-3-1-2-4-6(5)11-8/h1-4H,(H,11,12)(H,13,14)

Property Name	Value
Molecular Formula	C9H6N2O3
Molecular Weight	190.04
AlogP	0.62
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	83.05
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C9H6N2O3

Molecular Weight

190.04

AlogP

0.62

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

83.05

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	1204-75-7
NORMAN SUSDAT
FDA SRS	8Y9CU8XT6P
PubChem	71001
ChemSpider	64162.0

Resources

Reference

CAS NUMBER

1204-75-7

NORMAN SUSDAT

FDA SRS

8Y9CU8XT6P

PubChem

71001

ChemSpider

64162.0

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

3-HYDROXY-2-QUINOXALINECARBOXYLIC ACID

Structure

Physicochemical Descriptors

Cross References