EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	GT4GAN8HJY
EPA CompTox	DTXSID10197137

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

GT4GAN8HJY

EPA CompTox

DTXSID10197137


InChI Key	GTRUASFUIDLKBE-UHFFFAOYSA-N
Smiles	COc1cc2c(oc3ccc4c(=O)n(N)c(=O)c5c4c3c2cc5)cc1
InChI	InChI=1S/C19H12N2O4/c1-24-9-2-6-14-13(8-9)10-3-4-11-16-12(19(23)21(20)18(11)22)5-7-15(25-14)17(10)16/h2-8H,20H2,1H3

InChI Key

GTRUASFUIDLKBE-UHFFFAOYSA-N

Smiles

COc1cc2c(oc3ccc4c(=O)n(N)c(=O)c5c4c3c2cc5)cc1

InChI

InChI=1S/C19H12N2O4/c1-24-9-2-6-14-13(8-9)10-3-4-11-16-12(19(23)21(20)18(11)22)5-7-15(25-14)17(10)16/h2-8H,20H2,1H3

Property Name	Value
Molecular Formula	C19H12N2O4
Molecular Weight	332.08
AlogP	2.57
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	87.46
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C19H12N2O4

Molecular Weight

332.08

AlogP

2.57

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

87.46

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	47428-52-4
NORMAN SUSDAT
FDA SRS	GT4GAN8HJY
PubChem	56841637
ChemSpider	21161347.0

Resources

Reference

CAS NUMBER

47428-52-4

NORMAN SUSDAT

FDA SRS

GT4GAN8HJY

PubChem

56841637

ChemSpider

21161347.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

2-AMINO-9-METHOXY-1H-XANTHENO(2,1,9-DEF)ISOQUINOLINE-1,3(2H)-DIONE

Structure

Physicochemical Descriptors

Cross References