EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	92NG3425F7
EPA CompTox	DTXSID90188048

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

92NG3425F7

EPA CompTox

DTXSID90188048


InChI Key	XJCKBNNSMUEHQQ-UHFFFAOYSA-N
Smiles	C=CC(=O)Oc1c2ncccc2ccc1
InChI	InChI=1S/C12H9NO2/c1-2-11(14)15-10-7-3-5-9-6-4-8-13-12(9)10/h2-8H,1H2

InChI Key

XJCKBNNSMUEHQQ-UHFFFAOYSA-N

Smiles

C=CC(=O)Oc1c2ncccc2ccc1

InChI

InChI=1S/C12H9NO2/c1-2-11(14)15-10-7-3-5-9-6-4-8-13-12(9)10/h2-8H,1H2

Property Name	Value
Molecular Formula	C12H9N1O2
Molecular Weight	199.06
AlogP	2.33
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	39.19
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C12H9N1O2

Molecular Weight

199.06

AlogP

2.33

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

39.19

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	34493-87-3
NORMAN SUSDAT
FDA SRS	92NG3425F7
PubChem	169613
ChemSpider	148330.0

Resources

Reference

CAS NUMBER

34493-87-3

NORMAN SUSDAT

FDA SRS

92NG3425F7

PubChem

169613

ChemSpider

148330.0

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-QUINOLYL ACRYLATE

Structure

Physicochemical Descriptors

Cross References