EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80240785

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80240785


InChI Key	PGSMDUFTIPXLAX-UHFFFAOYSA-N
Smiles	o1cc2ccccc2c1c1nnc(o1)c1ccccc1
InChI	InChI=1S/C16H10N2O2/c1-2-6-11(7-3-1)15-17-18-16(20-15)14-13-9-5-4-8-12(13)10-19-14/h1-10H

InChI Key

PGSMDUFTIPXLAX-UHFFFAOYSA-N

Smiles

o1cc2ccccc2c1c1nnc(o1)c1ccccc1

InChI

InChI=1S/C16H10N2O2/c1-2-6-11(7-3-1)15-17-18-16(20-15)14-13-9-5-4-8-12(13)10-19-14/h1-10H

Property Name	Value
Molecular Formula	C16H10N2O2
Molecular Weight	262.07
AlogP	4.15
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	52.06
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C16H10N2O2

Molecular Weight

262.07

AlogP

4.15

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

52.06

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	94138-70-2
NORMAN SUSDAT
PubChem	2919988
ChemSpider	2193603.0

Resources

Reference

CAS NUMBER

94138-70-2

NORMAN SUSDAT

PubChem

2919988

ChemSpider

2193603.0

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-(2-BENZOFURYL)-5-PHENYL-1,3,4-OXADIAZOLE

Structure

Physicochemical Descriptors

Cross References