EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	JJC6GGP59J
EPA CompTox	DTXSID30233708

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

JJC6GGP59J

EPA CompTox

DTXSID30233708


InChI Key	ASDRGEKUFQCMBN-UHFFFAOYSA-N
Smiles	COc1ccc(cc1)c1nnc(o1)c1ccc(OC)cc1
InChI	InChI=1S/C16H14N2O3/c1-19-13-7-3-11(4-8-13)15-17-18-16(21-15)12-5-9-14(20-2)10-6-12/h3-10H,1-2H3

InChI Key

ASDRGEKUFQCMBN-UHFFFAOYSA-N

Smiles

COc1ccc(cc1)c1nnc(o1)c1ccc(OC)cc1

InChI

InChI=1S/C16H14N2O3/c1-19-13-7-3-11(4-8-13)15-17-18-16(21-15)12-5-9-14(20-2)10-6-12/h3-10H,1-2H3

Property Name	Value
Molecular Formula	C16H14N2O3
Molecular Weight	282.1
AlogP	3.42
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	4.0
Polar Surface Area	57.38
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C16H14N2O3

Molecular Weight

282.1

AlogP

3.42

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

4.0

Polar Surface Area

57.38

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	847-39-2
NORMAN SUSDAT
FDA SRS	JJC6GGP59J
PubChem	70059
ChemSpider	63248.0

Resources

Reference

CAS NUMBER

847-39-2

NORMAN SUSDAT

FDA SRS

JJC6GGP59J

PubChem

70059

ChemSpider

63248.0

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-BIS(4-METHOXYPHENYL)-1,3,4-OXADIAZOLE

Structure

Physicochemical Descriptors

Cross References