EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	PY2SFS94CD
EPA CompTox	DTXSID70161495

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

PY2SFS94CD

EPA CompTox

DTXSID70161495


InChI Key	RUMMFSKZAJIGOV-UHFFFAOYSA-N
Smiles	o1cccc1c1nnc(o1)c1ccccc1
InChI	InChI=1S/C12H8N2O2/c1-2-5-9(6-3-1)11-13-14-12(16-11)10-7-4-8-15-10/h1-8H

InChI Key

RUMMFSKZAJIGOV-UHFFFAOYSA-N

Smiles

o1cccc1c1nnc(o1)c1ccccc1

InChI

InChI=1S/C12H8N2O2/c1-2-5-9(6-3-1)11-13-14-12(16-11)10-7-4-8-15-10/h1-8H

Property Name	Value
Molecular Formula	C12H8N2O2
Molecular Weight	212.06
AlogP	3.0
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	52.06
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C12H8N2O2

Molecular Weight

212.06

AlogP

3.0

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

52.06

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	14093-97-1
NORMAN SUSDAT
FDA SRS	PY2SFS94CD
PubChem	84193
ChemSpider	75952.0

Resources

Reference

CAS NUMBER

14093-97-1

NORMAN SUSDAT

FDA SRS

PY2SFS94CD

PubChem

84193

ChemSpider

75952.0

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-(2-FURYL)-5-PHENYL-1,3,4-OXADIAZOLE

Structure

Physicochemical Descriptors

Cross References