EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60218225

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60218225


InChI Key	SKSQMTDHWXDWFS-UHFFFAOYSA-N
Smiles	COc1cccc(c1)c1nnc(o1)c1ccc2ccccc2c1
InChI	InChI=1S/C19H14N2O2/c1-22-17-8-4-7-15(12-17)18-20-21-19(23-18)16-10-9-13-5-2-3-6-14(13)11-16/h2-12H,1H3

InChI Key

SKSQMTDHWXDWFS-UHFFFAOYSA-N

Smiles

COc1cccc(c1)c1nnc(o1)c1ccc2ccccc2c1

InChI

InChI=1S/C19H14N2O2/c1-22-17-8-4-7-15(12-17)18-20-21-19(23-18)16-10-9-13-5-2-3-6-14(13)11-16/h2-12H,1H3

Property Name	Value
Molecular Formula	C19H14N2O2
Molecular Weight	302.11
AlogP	4.57
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	3.0
Polar Surface Area	48.15
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C19H14N2O2

Molecular Weight

302.11

AlogP

4.57

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

3.0

Polar Surface Area

48.15

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	68047-40-5
NORMAN SUSDAT
PubChem	96846
ChemSpider	87443.0

Resources

Reference

CAS NUMBER

68047-40-5

NORMAN SUSDAT

PubChem

96846

ChemSpider

87443.0

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

Structure

Physicochemical Descriptors

Cross References