EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9E3RUN7J7V
EPA CompTox	DTXSID50211745

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9E3RUN7J7V

EPA CompTox

DTXSID50211745


InChI Key	CCNNEJPCNXRSQA-UHFFFAOYSA-N
Smiles	Clc1cc(Cl)c(cc1)c1nnc(o1)c1ccccc1
InChI	InChI=1S/C14H8Cl2N2O/c15-10-6-7-11(12(16)8-10)14-18-17-13(19-14)9-4-2-1-3-5-9/h1-8H

InChI Key

CCNNEJPCNXRSQA-UHFFFAOYSA-N

Smiles

Clc1cc(Cl)c(cc1)c1nnc(o1)c1ccccc1

InChI

InChI=1S/C14H8Cl2N2O/c15-10-6-7-11(12(16)8-10)14-18-17-13(19-14)9-4-2-1-3-5-9/h1-8H

Property Name	Value
Molecular Formula	C14H8Cl2N2O1
Molecular Weight	290.0
AlogP	4.71
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	38.92
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C14H8Cl2N2O1

Molecular Weight

290.0

AlogP

4.71

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

38.92

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	62682-01-3
NORMAN SUSDAT
FDA SRS	9E3RUN7J7V
PubChem	96854
ChemSpider	87451.0

Resources

Reference

CAS NUMBER

62682-01-3

NORMAN SUSDAT

FDA SRS

9E3RUN7J7V

PubChem

96854

ChemSpider

87451.0

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

Structure

Physicochemical Descriptors

Cross References