EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	39TAX3LQ5V
EPA CompTox	DTXSID70170825

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

39TAX3LQ5V

EPA CompTox

DTXSID70170825


InChI Key	PWARHDUWOJUADN-UHFFFAOYSA-N
Smiles	COc1cc2c([nH]c3c2CCNC3=O)cc1
InChI	InChI=1S/C12H12N2O2/c1-16-7-2-3-10-9(6-7)8-4-5-13-12(15)11(8)14-10/h2-3,6,14H,4-5H2,1H3,(H,13,15)

InChI Key

PWARHDUWOJUADN-UHFFFAOYSA-N

Smiles

COc1cc2c([nH]c3c2CCNC3=O)cc1

InChI

InChI=1S/C12H12N2O2/c1-16-7-2-3-10-9(6-7)8-4-5-13-12(15)11(8)14-10/h2-3,6,14H,4-5H2,1H3,(H,13,15)

Property Name	Value
Molecular Formula	C12H12N2O2
Molecular Weight	216.09
AlogP	1.46
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	54.12
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C12H12N2O2

Molecular Weight

216.09

AlogP

1.46

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

54.12

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	17952-87-3
NORMAN SUSDAT
FDA SRS	39TAX3LQ5V
PubChem	87372
ChemSpider	78815.0

Resources

Reference

CAS NUMBER

17952-87-3

NORMAN SUSDAT

FDA SRS

39TAX3LQ5V

PubChem

87372

ChemSpider

78815.0

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

2,3,4,9-TETRAHYDRO-6-METHOXY-1H-PYRIDO(3,4-B)INDOL-1-ONE

Structure

Physicochemical Descriptors

Cross References