EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2C5NDT39OC
EPA CompTox	DTXSID60202548

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2C5NDT39OC

EPA CompTox

DTXSID60202548


InChI Key	HOSGXJWQVBHGLT-UHFFFAOYSA-N
Smiles	Oc1ccc2NC(=O)CCc2c1
InChI	InChI=1S/C9H9NO2/c11-7-2-3-8-6(5-7)1-4-9(12)10-8/h2-3,5,11H,1,4H2,(H,10,12)

InChI Key

HOSGXJWQVBHGLT-UHFFFAOYSA-N

Smiles

Oc1ccc2NC(=O)CCc2c1

InChI

InChI=1S/C9H9NO2/c11-7-2-3-8-6(5-7)1-4-9(12)10-8/h2-3,5,11H,1,4H2,(H,10,12)

Property Name	Value
Molecular Formula	C9H9N1O2
Molecular Weight	163.06
AlogP	1.28
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Polar Surface Area	49.33
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C9H9N1O2

Molecular Weight

163.06

AlogP

1.28

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Polar Surface Area

49.33

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	54197-66-9
NORMAN SUSDAT
FDA SRS	2C5NDT39OC
PubChem	2774040
ChemSpider	2054449.0

Resources

Reference

CAS NUMBER

54197-66-9

NORMAN SUSDAT

FDA SRS

2C5NDT39OC

PubChem

2774040

ChemSpider

2054449.0

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

6-HYDROXY-3,4-DIHYDRO-2(1H)-QUINOLINONE

Structure

Physicochemical Descriptors

Cross References