EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	TG95CQ2TWG
EPA CompTox	DTXSID60172050

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

TG95CQ2TWG

EPA CompTox

DTXSID60172050


InChI Key	OJJKBDBWNZRBFI-UHFFFAOYSA-N
Smiles	COc1cccc(c1)c1nnc(o1)c1ccccc1
InChI	InChI=1S/C15H12N2O2/c1-18-13-9-5-8-12(10-13)15-17-16-14(19-15)11-6-3-2-4-7-11/h2-10H,1H3

InChI Key

OJJKBDBWNZRBFI-UHFFFAOYSA-N

Smiles

COc1cccc(c1)c1nnc(o1)c1ccccc1

InChI

InChI=1S/C15H12N2O2/c1-18-13-9-5-8-12(10-13)15-17-16-14(19-15)11-6-3-2-4-7-11/h2-10H,1H3

Property Name	Value
Molecular Formula	C15H12N2O2
Molecular Weight	252.09
AlogP	3.41
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	3.0
Polar Surface Area	48.15
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C15H12N2O2

Molecular Weight

252.09

AlogP

3.41

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

3.0

Polar Surface Area

48.15

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	1874-41-5
NORMAN SUSDAT
FDA SRS	TG95CQ2TWG
PubChem	74642
ChemSpider	67217.0

Resources

Reference

CAS NUMBER

1874-41-5

NORMAN SUSDAT

FDA SRS

TG95CQ2TWG

PubChem

74642

ChemSpider

67217.0

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-PHENYL-1,3,4-OXADIAZOLE

Structure

Physicochemical Descriptors

Cross References