EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3MG52EZF59
EPA CompTox	DTXSID4065945

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3MG52EZF59

EPA CompTox

DTXSID4065945


InChI Key	QMVCLSHKMIGEFN-UHFFFAOYSA-N
Smiles	NNc1nc2c(cccc2)cc1
InChI	InChI=1S/C9H9N3/c10-12-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,10H2,(H,11,12)

InChI Key

QMVCLSHKMIGEFN-UHFFFAOYSA-N

Smiles

NNc1nc2c(cccc2)cc1

InChI

InChI=1S/C9H9N3/c10-12-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,10H2,(H,11,12)

Property Name	Value
Molecular Formula	C9H9N3
Molecular Weight	159.08
AlogP	1.52
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	50.94
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C9H9N3

Molecular Weight

159.08

AlogP

1.52

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

50.94

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	15793-77-8
NORMAN SUSDAT
FDA SRS	3MG52EZF59
PubChem	85111
ChemSpider	76762.0

Resources

Reference

CAS NUMBER

15793-77-8

NORMAN SUSDAT

FDA SRS

3MG52EZF59

PubChem

85111

ChemSpider

76762.0

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...

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Last update: Monday, 3 November 2025

2(1H)-QUINOLINONE, HYDRAZONE

Structure

Physicochemical Descriptors

Cross References