EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	PEA59EEM49
EPA CompTox	DTXSID50215940

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

PEA59EEM49

EPA CompTox

DTXSID50215940


InChI Key	GOUMEIKYAMBCGX-UHFFFAOYSA-N
Smiles	COc1c(C=O)c2cccc3c2c(c1)c(=O)n(C)c3=O
InChI	InChI=1S/C15H11NO4/c1-16-14(18)9-5-3-4-8-11(7-17)12(20-2)6-10(13(8)9)15(16)19/h3-7H,1-2H3

InChI Key

GOUMEIKYAMBCGX-UHFFFAOYSA-N

Smiles

COc1c(C=O)c2cccc3c2c(c1)c(=O)n(C)c3=O

InChI

InChI=1S/C15H11NO4/c1-16-14(18)9-5-3-4-8-11(7-17)12(20-2)6-10(13(8)9)15(16)19/h3-7H,1-2H3

Property Name	Value
Molecular Formula	C15H11N1O4
Molecular Weight	269.07
AlogP	1.89
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	63.68
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C15H11N1O4

Molecular Weight

269.07

AlogP

1.89

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

63.68

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	65738-24-1
NORMAN SUSDAT
FDA SRS	PEA59EEM49
PubChem	6455189
ChemSpider	4957464.0

Resources

Reference

CAS NUMBER

65738-24-1

NORMAN SUSDAT

FDA SRS

PEA59EEM49

PubChem

6455189

ChemSpider

4957464.0

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

2,3-DIHYDRO-5-METHOXY-2-METHYL-1,3-DIOXO-1H-BENZ(DE)ISOQUINOLINE-6-CARBALDEHYDE

Structure

Physicochemical Descriptors

Cross References