EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	SGC97J8AST
EPA CompTox	DTXSID90163113

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

SGC97J8AST

EPA CompTox

DTXSID90163113


InChI Key	LMBDRBXGTCUBIH-UHFFFAOYSA-N
Smiles	O=c1o[nH]c(n1)c1ccccc1
InChI	InChI=1S/C8H6N2O2/c11-8-9-7(10-12-8)6-4-2-1-3-5-6/h1-5H,(H,9,10,11)

InChI Key

LMBDRBXGTCUBIH-UHFFFAOYSA-N

Smiles

O=c1o[nH]c(n1)c1ccccc1

InChI

InChI=1S/C8H6N2O2/c11-8-9-7(10-12-8)6-4-2-1-3-5-6/h1-5H,(H,9,10,11)

Property Name	Value
Molecular Formula	C8H6N2O2
Molecular Weight	162.04
AlogP	1.03
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	58.89
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C8H6N2O2

Molecular Weight

162.04

AlogP

1.03

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

58.89

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	1456-22-0
NORMAN SUSDAT
FDA SRS	SGC97J8AST
PubChem	73819
ChemSpider	66454.0

Resources

Reference

CAS NUMBER

1456-22-0

NORMAN SUSDAT

FDA SRS

SGC97J8AST

PubChem

73819

ChemSpider

66454.0

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

3-PHENYL-1,2,4-OXADIAZOL-5(4H)-ONE

Structure

Physicochemical Descriptors

Cross References