EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9F2N73Z6PH
EPA CompTox	DTXSID90179072

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9F2N73Z6PH

EPA CompTox

DTXSID90179072


InChI Key	MGZGPQCRWVOGFE-UHFFFAOYSA-N
Smiles	O=C1Cc2c(CN1)cccc2
InChI	InChI=1S/C9H9NO/c11-9-5-7-3-1-2-4-8(7)6-10-9/h1-4H,5-6H2,(H,10,11)

InChI Key

MGZGPQCRWVOGFE-UHFFFAOYSA-N

Smiles

O=C1Cc2c(CN1)cccc2

InChI

InChI=1S/C9H9NO/c11-9-5-7-3-1-2-4-8(7)6-10-9/h1-4H,5-6H2,(H,10,11)

Property Name	Value
Molecular Formula	C9H9N1O1
Molecular Weight	147.07
AlogP	1.7
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Polar Surface Area	32.59
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C9H9N1O1

Molecular Weight

147.07

AlogP

1.7

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Polar Surface Area

32.59

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	24331-94-0
NORMAN SUSDAT
FDA SRS	9F2N73Z6PH
PubChem	90469
ChemSpider	81681.0

Resources

Reference

CAS NUMBER

24331-94-0

NORMAN SUSDAT

FDA SRS

9F2N73Z6PH

PubChem

90469

ChemSpider

81681.0

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

1,4-DIHYDRO-2H-ISOQUINOLIN-3-ONE

Structure

Physicochemical Descriptors

Cross References