EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3FS9B9SGX8
EPA CompTox	DTXSID80218222

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3FS9B9SGX8

EPA CompTox

DTXSID80218222


InChI Key	VZEIYIPOCFGTPV-UHFFFAOYSA-N
Smiles	Brc1ccc(cc1)c1nnc(o1)c1c2ccccc2ccc1
InChI	InChI=1S/C18H11BrN2O/c19-14-10-8-13(9-11-14)17-20-21-18(22-17)16-7-3-5-12-4-1-2-6-15(12)16/h1-11H

InChI Key

VZEIYIPOCFGTPV-UHFFFAOYSA-N

Smiles

Brc1ccc(cc1)c1nnc(o1)c1c2ccccc2ccc1

InChI

InChI=1S/C18H11BrN2O/c19-14-10-8-13(9-11-14)17-20-21-18(22-17)16-7-3-5-12-4-1-2-6-15(12)16/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	68047-37-0
NORMAN SUSDAT
FDA SRS	3FS9B9SGX8
PubChem	631794
ChemSpider	548590.0

Resources

Reference

CAS NUMBER

68047-37-0

NORMAN SUSDAT

FDA SRS

3FS9B9SGX8

PubChem

631794

ChemSpider

548590.0

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

Structure

Physicochemical Descriptors

Cross References