EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	P302KW5VDN
EPA CompTox	DTXSID5063079

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

P302KW5VDN

EPA CompTox

DTXSID5063079


InChI Key	RZWRYPGAUIOOMK-UHFFFAOYSA-N
Smiles	Oc1c2ncccc2c(cc1)N=O
InChI	InChI=1S/C9H6N2O2/c12-8-4-3-7(11-13)6-2-1-5-10-9(6)8/h1-5,12H

InChI Key

RZWRYPGAUIOOMK-UHFFFAOYSA-N

Smiles

Oc1c2ncccc2c(cc1)N=O

InChI

InChI=1S/C9H6N2O2/c12-8-4-3-7(11-13)6-2-1-5-10-9(6)8/h1-5,12H

Property Name	Value
Molecular Formula	C9H6N2O2
Molecular Weight	174.04
AlogP	2.34
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	62.55
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C9H6N2O2

Molecular Weight

174.04

AlogP

2.34

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

62.55

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	3565-26-2
NORMAN SUSDAT
FDA SRS	P302KW5VDN
PubChem	19103
ChemSpider	18030.0

Resources

Reference

CAS NUMBER

3565-26-2

NORMAN SUSDAT

FDA SRS

P302KW5VDN

PubChem

19103

ChemSpider

18030.0

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

8-QUINOLINOL, 5-NITROSO-

Structure

Physicochemical Descriptors

Cross References