EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	779NSX4GTC
EPA CompTox	DTXSID20218226

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

779NSX4GTC

EPA CompTox

DTXSID20218226


InChI Key	IGQXJSGMCQCEQO-UHFFFAOYSA-N
Smiles	Brc1cccc(c1)c1nnc(o1)c1ccc2ccccc2c1
InChI	InChI=1S/C18H11BrN2O/c19-16-7-3-6-14(11-16)17-20-21-18(22-17)15-9-8-12-4-1-2-5-13(12)10-15/h1-11H

InChI Key

IGQXJSGMCQCEQO-UHFFFAOYSA-N

Smiles

Brc1cccc(c1)c1nnc(o1)c1ccc2ccccc2c1

InChI

InChI=1S/C18H11BrN2O/c19-16-7-3-6-14(11-16)17-20-21-18(22-17)15-9-8-12-4-1-2-5-13(12)10-15/h1-11H

Property Name	Value
Molecular Formula	C18H11Br1N2O1
Molecular Weight	350.01
AlogP	5.32
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	38.92
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C18H11Br1N2O1

Molecular Weight

350.01

AlogP

5.32

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

38.92

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	68047-41-6
NORMAN SUSDAT
FDA SRS	779NSX4GTC
PubChem	96740
ChemSpider	87344.0

Resources

Reference

CAS NUMBER

68047-41-6

NORMAN SUSDAT

FDA SRS

779NSX4GTC

PubChem

96740

ChemSpider

87344.0

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

Structure

Physicochemical Descriptors

Cross References