EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	D16HG4V2UC

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

D16HG4V2UC


InChI Key	GQZCEFZIENJFOQ-UHFFFAOYSA-N
Smiles	OCC1=CC2=C3C=CC=CC3=NC(=O)N2N1
InChI	InChI=1S/C11H9N3O2/c15-6-7-5-10-8-3-1-2-4-9(8)12-11(16)14(10)13-7/h1-4,15H,5-6H2

InChI Key

GQZCEFZIENJFOQ-UHFFFAOYSA-N

Smiles

OCC1=CC2=C3C=CC=CC3=NC(=O)N2N1

InChI

InChI=1S/C11H9N3O2/c15-6-7-5-10-8-3-1-2-4-9(8)12-11(16)14(10)13-7/h1-4,15H,5-6H2

Property Name	Value
Molecular Formula	C11H9N3O2
Molecular Weight	215.07
AlogP	0.15
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	67.48
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C11H9N3O2

Molecular Weight

215.07

AlogP

0.15

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

67.48

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	65950-99-4
NORMAN SUSDAT
FDA SRS	D16HG4V2UC

Resources

Reference

CAS NUMBER

65950-99-4

NORMAN SUSDAT

FDA SRS

D16HG4V2UC

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

PIRQUINOZOL

Structure

Physicochemical Descriptors

Cross References