EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	N2R96AV9GP
EPA CompTox	DTXSID70211742

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

N2R96AV9GP

EPA CompTox

DTXSID70211742


InChI Key	HOVHSZHGKDKRMF-UHFFFAOYSA-N
Smiles	FC=1C=CC=CC1C2=NN=C(O2)C=3C=CC=CC3F
InChI	InChI=1/C14H8F2N2O/c15-11-7-3-1-5-9(11)13-17-18-14(19-13)10-6-2-4-8-12(10)16/h1-8H

InChI Key

HOVHSZHGKDKRMF-UHFFFAOYSA-N

Smiles

FC=1C=CC=CC1C2=NN=C(O2)C=3C=CC=CC3F

InChI

InChI=1/C14H8F2N2O/c15-11-7-3-1-5-9(11)13-17-18-14(19-13)10-6-2-4-8-12(10)16/h1-8H

Property Name	Value
Molecular Formula	C14H8F2N2O
Molecular Weight	258.06
AlogP	3.68
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	38.92
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C14H8F2N2O

Molecular Weight

258.06

AlogP

3.68

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

38.92

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	62681-98-5
NORMAN SUSDAT
FDA SRS	N2R96AV9GP
PubChem	96856

Resources

Reference

CAS NUMBER

62681-98-5

NORMAN SUSDAT

FDA SRS

N2R96AV9GP

PubChem

96856

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

2,5-BIS(2-FLUOROPHENYL)-1,3,4-OXADIAZOLE

Structure

Physicochemical Descriptors

Cross References