EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4JR8X5MY5D
EPA CompTox	DTXSID20149203

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4JR8X5MY5D

EPA CompTox

DTXSID20149203


InChI Key	AASNQZPKNMLTHY-UHFFFAOYSA-N
Smiles	o1c(nnc1c1ccc2ccccc2c1)c1ccc(cc1)c1ccccc1
InChI	InChI=1S/C24H16N2O/c1-2-6-17(7-3-1)19-10-13-20(14-11-19)23-25-26-24(27-23)22-15-12-18-8-4-5-9-21(18)16-22/h1-16H

InChI Key

AASNQZPKNMLTHY-UHFFFAOYSA-N

Smiles

o1c(nnc1c1ccc2ccccc2c1)c1ccc(cc1)c1ccccc1

InChI

InChI=1S/C24H16N2O/c1-2-6-17(7-3-1)19-10-13-20(14-11-19)23-25-26-24(27-23)22-15-12-18-8-4-5-9-21(18)16-22/h1-16H

Property Name	Value
Molecular Formula	C24H16N2O1
Molecular Weight	348.13
AlogP	6.22
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	38.92
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C24H16N2O1

Molecular Weight

348.13

AlogP

6.22

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

38.92

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	1103-59-9
NORMAN SUSDAT
FDA SRS	4JR8X5MY5D
PubChem	70674
ChemSpider	63840.0

Resources

Reference

CAS NUMBER

1103-59-9

NORMAN SUSDAT

FDA SRS

4JR8X5MY5D

PubChem

70674

ChemSpider

63840.0

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...

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Last update: Monday, 3 November 2025

2-(1,1'-BIPHENYL)-4-YL-5-(2-NAPHTHYL)-1,3,4-OXADIAZOLE

Structure

Physicochemical Descriptors

Cross References