EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	F4V5D5MB75
EPA CompTox	DTXSID80218227

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

F4V5D5MB75

EPA CompTox

DTXSID80218227


InChI Key	URAYKVLZKLVGLE-UHFFFAOYSA-N
Smiles	FC1=CC=CC(=C1)C2=NN=C(O2)C=3C=CC=4C=CC=CC4C3
InChI	InChI=1/C18H11FN2O/c19-16-7-3-6-14(11-16)17-20-21-18(22-17)15-9-8-12-4-1-2-5-13(12)10-15/h1-11H

InChI Key

URAYKVLZKLVGLE-UHFFFAOYSA-N

Smiles

FC1=CC=CC(=C1)C2=NN=C(O2)C=3C=CC=4C=CC=CC4C3

InChI

InChI=1/C18H11FN2O/c19-16-7-3-6-14(11-16)17-20-21-18(22-17)15-9-8-12-4-1-2-5-13(12)10-15/h1-11H

Property Name	Value
Molecular Formula	C18H11FN2O
Molecular Weight	290.09
AlogP	4.7
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	38.92
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C18H11FN2O

Molecular Weight

290.09

AlogP

4.7

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

38.92

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	68047-42-7
NORMAN SUSDAT
FDA SRS	F4V5D5MB75
PubChem	6455723

Resources

Reference

CAS NUMBER

68047-42-7

NORMAN SUSDAT

FDA SRS

F4V5D5MB75

PubChem

6455723

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

Structure

Physicochemical Descriptors

Cross References