EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	TXA6F6SH66
EPA CompTox	DTXSID60172959

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

TXA6F6SH66

EPA CompTox

DTXSID60172959


InChI Key	WOCXVYHJGQMHTR-UHFFFAOYSA-N
Smiles	CC(=C)C(=O)Oc1cccc2cccnc12
InChI	InChI=1S/C13H11NO2/c1-9(2)13(15)16-11-7-3-5-10-6-4-8-14-12(10)11/h3-8H,1H2,2H3

InChI Key

WOCXVYHJGQMHTR-UHFFFAOYSA-N

Smiles

CC(=C)C(=O)Oc1cccc2cccnc12

InChI

InChI=1S/C13H11NO2/c1-9(2)13(15)16-11-7-3-5-10-6-4-8-14-12(10)11/h3-8H,1H2,2H3

Property Name	Value
Molecular Formula	C13H11N1O2
Molecular Weight	213.08
AlogP	2.72
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	39.19
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C13H11N1O2

Molecular Weight

213.08

AlogP

2.72

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

39.19

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	19352-51-3
NORMAN SUSDAT
FDA SRS	TXA6F6SH66
PubChem	88017
ChemSpider	79405.0

Resources

Reference

CAS NUMBER

19352-51-3

NORMAN SUSDAT

FDA SRS

TXA6F6SH66

PubChem

88017

ChemSpider

79405.0

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 METHACRYLATE

Structure

Physicochemical Descriptors

Cross References