EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70173432

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70173432


InChI Key	VTFRIPCUJGVYKU-UHFFFAOYSA-N
Smiles	COc1cc(ccc1)c1nnc(o1)c1cc(OC)ccc1
InChI	InChI=1S/C16H14N2O3/c1-19-13-7-3-5-11(9-13)15-17-18-16(21-15)12-6-4-8-14(10-12)20-2/h3-10H,1-2H3

InChI Key

VTFRIPCUJGVYKU-UHFFFAOYSA-N

Smiles

COc1cc(ccc1)c1nnc(o1)c1cc(OC)ccc1

InChI

InChI=1S/C16H14N2O3/c1-19-13-7-3-5-11(9-13)15-17-18-16(21-15)12-6-4-8-14(10-12)20-2/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	19748-58-4
NORMAN SUSDAT
PubChem	88224
ChemSpider	79591.0

Resources

Reference

CAS NUMBER

19748-58-4

NORMAN SUSDAT

PubChem

88224

ChemSpider

79591.0

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

2,5-BIS(3-METHOXYPHENYL)-1,3,4-OXADIAZOLE

Structure

Physicochemical Descriptors

Cross References