EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	105X73C593
EPA CompTox	DTXSID4024646

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

105X73C593

EPA CompTox

DTXSID4024646


InChI Key	KWMDHCLJYMVBNS-UHFFFAOYSA-N
Smiles	Nc1c(Br)cc(cc1N(=O)=O)N(=O)=O
InChI	InChI=1S/C6H4BrN3O4/c7-4-1-3(9(11)12)2-5(6(4)8)10(13)14/h1-2H,8H2

InChI Key

KWMDHCLJYMVBNS-UHFFFAOYSA-N

Smiles

Nc1c(Br)cc(cc1N(=O)=O)N(=O)=O

InChI

InChI=1S/C6H4BrN3O4/c7-4-1-3(9(11)12)2-5(6(4)8)10(13)14/h1-2H,8H2

Property Name	Value
Molecular Formula	C6H4Br1N3O4
Molecular Weight	260.94
AlogP	1.85
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	112.3
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C6H4Br1N3O4

Molecular Weight

260.94

AlogP

1.85

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

112.3

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	1817-73-8
NORMAN SUSDAT
FDA SRS	105X73C593
PubChem	15752
ChemSpider	14979.0

Resources

Reference

CAS NUMBER

1817-73-8

NORMAN SUSDAT

FDA SRS

105X73C593

PubChem

15752

ChemSpider

14979.0

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-BROMO-4,6-DINITROANILINE

Structure

Physicochemical Descriptors

Cross References