EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	JPV949S7WK
EPA CompTox	DTXSID70235064

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

JPV949S7WK

EPA CompTox

DTXSID70235064


InChI Key	QDKHNXQNYOAZDT-UHFFFAOYSA-N
Smiles	o1c(nnc1c1ccc(c2nnc(o2)c2ccccc2)c2ccccc12)c1ccccc1
InChI	InChI=1S/C26H16N4O2/c1-3-9-17(10-4-1)23-27-29-25(31-23)21-15-16-22(20-14-8-7-13-19(20)21)26-30-28-24(32-26)18-11-5-2-6-12-18/h1-16H

InChI Key

QDKHNXQNYOAZDT-UHFFFAOYSA-N

Smiles

o1c(nnc1c1ccc(c2nnc(o2)c2ccccc2)c2ccccc12)c1ccccc1

InChI

InChI=1S/C26H16N4O2/c1-3-9-17(10-4-1)23-27-29-25(31-23)21-15-16-22(20-14-8-7-13-19(20)21)26-30-28-24(32-26)18-11-5-2-6-12-18/h1-16H

Property Name	Value
Molecular Formula	C26H16N4O2
Molecular Weight	416.13
AlogP	6.27
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	4.0
Polar Surface Area	77.84
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C26H16N4O2

Molecular Weight

416.13

AlogP

6.27

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

4.0

Polar Surface Area

77.84

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	85765-25-9
NORMAN SUSDAT
FDA SRS	JPV949S7WK
PubChem	53446768
ChemSpider	21165161.0

Resources

Reference

CAS NUMBER

85765-25-9

NORMAN SUSDAT

FDA SRS

JPV949S7WK

PubChem

53446768

ChemSpider

21165161.0

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

2,2'-(NAPHTHALENE-1,4-DIYL)BIS(5-PHENYL-1,3,4-OXADIAZOLE)

Structure

Physicochemical Descriptors

Cross References