EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4XCL934PMP
EPA CompTox	DTXSID10176043

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4XCL934PMP

EPA CompTox

DTXSID10176043


InChI Key	IJUIPRDMWWBTTQ-UHFFFAOYSA-N
Smiles	O=c1[nH]nc(cc1)c1ccccc1
InChI	InChI=1S/C10H8N2O/c13-10-7-6-9(11-12-10)8-4-2-1-3-5-8/h1-7H,(H,12,13)

InChI Key

IJUIPRDMWWBTTQ-UHFFFAOYSA-N

Smiles

O=c1[nH]nc(cc1)c1ccccc1

InChI

InChI=1S/C10H8N2O/c13-10-7-6-9(11-12-10)8-4-2-1-3-5-8/h1-7H,(H,12,13)

Property Name	Value
Molecular Formula	C10H8N2O1
Molecular Weight	172.06
AlogP	1.85
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	46.01
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C10H8N2O1

Molecular Weight

172.06

AlogP

1.85

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

46.01

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	2166-31-6
NORMAN SUSDAT
FDA SRS	4XCL934PMP
PubChem	75106
ChemSpider	67657.0

Resources

Reference

CAS NUMBER

2166-31-6

NORMAN SUSDAT

FDA SRS

4XCL934PMP

PubChem

75106

ChemSpider

67657.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

6-PHENYLPYRIDAZIN-3(2H)-ONE

Structure

Physicochemical Descriptors

Cross References