EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6QL56L34TD
EPA CompTox	DTXSID30211743

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6QL56L34TD

EPA CompTox

DTXSID30211743


InChI Key	ROYCICSWSRZMRS-UHFFFAOYSA-N
Smiles	FC1=CC=CC(=C1)C2=NN=C(O2)C=3C=CC=C(F)C3
InChI	InChI=1/C14H8F2N2O/c15-11-5-1-3-9(7-11)13-17-18-14(19-13)10-4-2-6-12(16)8-10/h1-8H

InChI Key

ROYCICSWSRZMRS-UHFFFAOYSA-N

Smiles

FC1=CC=CC(=C1)C2=NN=C(O2)C=3C=CC=C(F)C3

InChI

InChI=1/C14H8F2N2O/c15-11-5-1-3-9(7-11)13-17-18-14(19-13)10-4-2-6-12(16)8-10/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	62681-99-6
NORMAN SUSDAT
FDA SRS	6QL56L34TD
PubChem	96857

Resources

Reference

CAS NUMBER

62681-99-6

NORMAN SUSDAT

FDA SRS

6QL56L34TD

PubChem

96857

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...

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

Last update: Monday, 3 November 2025

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

Structure

Physicochemical Descriptors

Cross References