EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9CKX3NX6YT
EPA CompTox	DTXSID30180642

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9CKX3NX6YT

EPA CompTox

DTXSID30180642


InChI Key	MZPCTRNDYNHZQE-UHFFFAOYSA-N
Smiles	CC(=O)Oc1cccc2c1nccc2
InChI	InChI=1S/C11H9NO2/c1-8(13)14-10-6-2-4-9-5-3-7-12-11(9)10/h2-7H,1H3

InChI Key

MZPCTRNDYNHZQE-UHFFFAOYSA-N

Smiles

CC(=O)Oc1cccc2c1nccc2

InChI

InChI=1S/C11H9NO2/c1-8(13)14-10-6-2-4-9-5-3-7-12-11(9)10/h2-7H,1H3

Property Name	Value
Molecular Formula	C11H9N1O2
Molecular Weight	187.06
AlogP	2.16
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	39.19
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C11H9N1O2

Molecular Weight

187.06

AlogP

2.16

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

39.19

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	2598-29-0
NORMAN SUSDAT
FDA SRS	9CKX3NX6YT
PubChem	75777
ChemSpider	68288.0

Resources

Reference

CAS NUMBER

2598-29-0

NORMAN SUSDAT

FDA SRS

9CKX3NX6YT

PubChem

75777

ChemSpider

68288.0

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, ACETATE (ESTER)

Structure

Physicochemical Descriptors

Cross References