EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	B44Y92VJ6C
EPA CompTox	DTXSID00227715

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

B44Y92VJ6C

EPA CompTox

DTXSID00227715


InChI Key	RQJFMNQNCRVVFJ-UHFFFAOYSA-N
Smiles	Brc1cc(Br)c2NC(=O)OCc2c1
InChI	InChI=1S/C8H5Br2NO2/c9-5-1-4-3-13-8(12)11-7(4)6(10)2-5/h1-2H,3H2,(H,11,12)

InChI Key

RQJFMNQNCRVVFJ-UHFFFAOYSA-N

Smiles

Brc1cc(Br)c2NC(=O)OCc2c1

InChI

InChI=1S/C8H5Br2NO2/c9-5-1-4-3-13-8(12)11-7(4)6(10)2-5/h1-2H,3H2,(H,11,12)

Property Name	Value
Molecular Formula	C8H5Br2N1O2
Molecular Weight	304.87
AlogP	3.29
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Polar Surface Area	41.82
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C8H5Br2N1O2

Molecular Weight

304.87

AlogP

3.29

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Polar Surface Area

41.82

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	76928-37-5
NORMAN SUSDAT
FDA SRS	B44Y92VJ6C
PubChem	13071352
ChemSpider	21163164.0

Resources

Reference

CAS NUMBER

76928-37-5

NORMAN SUSDAT

FDA SRS

B44Y92VJ6C

PubChem

13071352

ChemSpider

21163164.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

6,8-DIBROMO-1,4-DIHYDRO-2H-3,1-BENZOXAZIN-2-ONE

Structure

Physicochemical Descriptors

Cross References