EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9K74DWY65M
EPA CompTox	DTXSID60240783

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9K74DWY65M

EPA CompTox

DTXSID60240783


InChI Key	CENJXGJLHINQJG-UHFFFAOYSA-N
Smiles	o1cc(c2ccccc12)c1ccc(cc1)c1nnc(o1)c1cc2c(o1)ccc1ccccc21
InChI	InChI=1S/C28H16N2O3/c1-2-6-20-17(5-1)13-14-25-22(20)15-26(32-25)28-30-29-27(33-28)19-11-9-18(10-12-19)23-16-31-24-8-4-3-7-21(23)24/h1-16H

InChI Key

CENJXGJLHINQJG-UHFFFAOYSA-N

Smiles

o1cc(c2ccccc12)c1ccc(cc1)c1nnc(o1)c1cc2c(o1)ccc1ccccc21

InChI

InChI=1S/C28H16N2O3/c1-2-6-20-17(5-1)13-14-25-22(20)15-26(32-25)28-30-29-27(33-28)19-11-9-18(10-12-19)23-16-31-24-8-4-3-7-21(23)24/h1-16H

Property Name	Value
Molecular Formula	C28H16N2O3
Molecular Weight	428.12
AlogP	7.72
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	3.0
Polar Surface Area	65.2
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C28H16N2O3

Molecular Weight

428.12

AlogP

7.72

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

3.0

Polar Surface Area

65.2

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	94138-68-8
NORMAN SUSDAT
FDA SRS	9K74DWY65M
PubChem	44144652
ChemSpider	57523601.0

Resources

Reference

CAS NUMBER

94138-68-8

NORMAN SUSDAT

FDA SRS

9K74DWY65M

PubChem

44144652

ChemSpider

57523601.0

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-(4-(3-BENZOFURYL)PHENYL)-5-NAPHTHO(2,1-B)FURAN-2-YL-1,3,4-OXADIAZOLE

Structure

Physicochemical Descriptors

Cross References