EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10235063

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10235063


InChI Key	PCFFWUSPULMRMJ-UHFFFAOYSA-N
Smiles	o1c(nnc1c1ccc(c2nnc(o2)c2ccc(cc2)c2ccccc2)c2ccccc12)c1ccc(cc1)c1ccccc1
InChI	InChI=1S/C38H24N4O2/c1-3-9-25(10-4-1)27-15-19-29(20-16-27)35-39-41-37(43-35)33-23-24-34(32-14-8-7-13-31(32)33)38-42-40-36(44-38)30-21-17-28(18-22-30)26-11-5-2-6-12-26/h1-24H

InChI Key

PCFFWUSPULMRMJ-UHFFFAOYSA-N

Smiles

o1c(nnc1c1ccc(c2nnc(o2)c2ccc(cc2)c2ccccc2)c2ccccc12)c1ccc(cc1)c1ccccc1

InChI

InChI=1S/C38H24N4O2/c1-3-9-25(10-4-1)27-15-19-29(20-16-27)35-39-41-37(43-35)33-23-24-34(32-14-8-7-13-31(32)33)38-42-40-36(44-38)30-21-17-28(18-22-30)26-11-5-2-6-12-26/h1-24H

Property Name	Value
Molecular Formula	C38H24N4O2
Molecular Weight	568.19
AlogP	9.61
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	6.0
Polar Surface Area	77.84
Heavy Atoms	44.0

Property Name

Value

Molecular Formula

C38H24N4O2

Molecular Weight

568.19

AlogP

9.61

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

6.0

Polar Surface Area

77.84

Heavy Atoms

44.0

Resources	Reference
CAS NUMBER	85765-06-6
NORMAN SUSDAT
PubChem	56842336
ChemSpider	21165160.0

Resources

Reference

CAS NUMBER

85765-06-6

NORMAN SUSDAT

PubChem

56842336

ChemSpider

21165160.0

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

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

Structure

Physicochemical Descriptors

Cross References