EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6EKF6CL2VJ
EPA CompTox	DTXSID80238182

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6EKF6CL2VJ

EPA CompTox

DTXSID80238182


InChI Key	MUNFOTHAFHGRIM-UHFFFAOYSA-N
Smiles	o1c(nnc1c1c2ccccc2ccc1)c1c2ccccc2ccc1
InChI	InChI=1S/C22H14N2O/c1-3-11-17-15(7-1)9-5-13-19(17)21-23-24-22(25-21)20-14-6-10-16-8-2-4-12-18(16)20/h1-14H

InChI Key

MUNFOTHAFHGRIM-UHFFFAOYSA-N

Smiles

o1c(nnc1c1c2ccccc2ccc1)c1c2ccccc2ccc1

InChI

InChI=1S/C22H14N2O/c1-3-11-17-15(7-1)9-5-13-19(17)21-23-24-22(25-21)20-14-6-10-16-8-2-4-12-18(16)20/h1-14H

Property Name	Value
Molecular Formula	C22H14N2O1
Molecular Weight	322.11
AlogP	5.71
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	38.92
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C22H14N2O1

Molecular Weight

322.11

AlogP

5.71

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

38.92

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	905-62-4
NORMAN SUSDAT
FDA SRS	6EKF6CL2VJ
PubChem	70182
ChemSpider	63368.0

Resources

Reference

CAS NUMBER

905-62-4

NORMAN SUSDAT

FDA SRS

6EKF6CL2VJ

PubChem

70182

ChemSpider

63368.0

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...

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

Last update: Monday, 3 November 2025

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

Structure

Physicochemical Descriptors

Cross References