EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	25S42N3J9N
EPA CompTox	DTXSID7059191

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

25S42N3J9N

EPA CompTox

DTXSID7059191


InChI Key	WBHYZUAQCSHXCT-UHFFFAOYSA-N
Smiles	Oc1c(Br)cc(cc1Br)N(=O)=O
InChI	InChI=1S/C6H3Br2NO3/c7-4-1-3(9(11)12)2-5(8)6(4)10/h1-2,10H

InChI Key

WBHYZUAQCSHXCT-UHFFFAOYSA-N

Smiles

Oc1c(Br)cc(cc1Br)N(=O)=O

InChI

InChI=1S/C6H3Br2NO3/c7-4-1-3(9(11)12)2-5(8)6(4)10/h1-2,10H

Property Name	Value
Molecular Formula	C6H3Br2N1O3
Molecular Weight	294.85
AlogP	2.83
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	63.37
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C6H3Br2N1O3

Molecular Weight

294.85

AlogP

2.83

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

63.37

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	99-28-5
NORMAN SUSDAT
FDA SRS	25S42N3J9N
PubChem	7429
ChemSpider	7151.0

Resources

Reference

CAS NUMBER

99-28-5

NORMAN SUSDAT

FDA SRS

25S42N3J9N

PubChem

7429

ChemSpider

7151.0

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...

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

Last update: Monday, 3 November 2025

2,6-DIBROMO-4-NITROPHENOL

Structure

Physicochemical Descriptors

Cross References