EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	NW6JLJ952S
EPA CompTox	DTXSID90232696

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

NW6JLJ952S

EPA CompTox

DTXSID90232696


InChI Key	LXTOVESBFFREMZ-UHFFFAOYSA-N
Smiles	Brc1c(cccc1)c1nnc(o1)c1ccccc1
InChI	InChI=1S/C14H9BrN2O/c15-12-9-5-4-8-11(12)14-17-16-13(18-14)10-6-2-1-3-7-10/h1-9H

InChI Key

LXTOVESBFFREMZ-UHFFFAOYSA-N

Smiles

Brc1c(cccc1)c1nnc(o1)c1ccccc1

InChI

InChI=1S/C14H9BrN2O/c15-12-9-5-4-8-11(12)14-17-16-13(18-14)10-6-2-1-3-7-10/h1-9H

Property Name	Value
Molecular Formula	C14H9Br1N2O1
Molecular Weight	299.99
AlogP	4.17
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	38.92
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C14H9Br1N2O1

Molecular Weight

299.99

AlogP

4.17

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

38.92

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	83817-43-0
NORMAN SUSDAT
FDA SRS	NW6JLJ952S
PubChem	96791
ChemSpider	87391.0

Resources

Reference

CAS NUMBER

83817-43-0

NORMAN SUSDAT

FDA SRS

NW6JLJ952S

PubChem

96791

ChemSpider

87391.0

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-BROMOPHENYL)-5-PHENYL-1,3,4-OXADIAZOLE

Structure

Physicochemical Descriptors

Cross References