EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	98A6EQ2RWQ
EPA CompTox	DTXSID10211741

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

98A6EQ2RWQ

EPA CompTox

DTXSID10211741


InChI Key	QDROCLXUUMLOEK-UHFFFAOYSA-N
Smiles	FC1=CC=CC(=C1)C2=NN=C(O2)C=3C=CC=CC3
InChI	InChI=1/C14H9FN2O/c15-12-8-4-7-11(9-12)14-17-16-13(18-14)10-5-2-1-3-6-10/h1-9H

InChI Key

QDROCLXUUMLOEK-UHFFFAOYSA-N

Smiles

FC1=CC=CC(=C1)C2=NN=C(O2)C=3C=CC=CC3

InChI

InChI=1/C14H9FN2O/c15-12-8-4-7-11(9-12)14-17-16-13(18-14)10-5-2-1-3-6-10/h1-9H

Property Name	Value
Molecular Formula	C14H9FN2O
Molecular Weight	240.07
AlogP	3.54
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	38.92
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C14H9FN2O

Molecular Weight

240.07

AlogP

3.54

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

38.92

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	62681-97-4
NORMAN SUSDAT
FDA SRS	98A6EQ2RWQ
PubChem	96843

Resources

Reference

CAS NUMBER

62681-97-4

NORMAN SUSDAT

FDA SRS

98A6EQ2RWQ

PubChem

96843

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-(3-FLUOROPHENYL)-5-PHENYL-1,3,4-OXADIAZOLE

Structure

Physicochemical Descriptors

Cross References