EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90702440

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90702440


InChI Key	MXFVQEBRZFLRMY-UHFFFAOYSA-N
Smiles	Brc1cc(cc(Br)c1N(=O)=O)N(=O)=O
InChI	InChI=1S/C6H2Br2N2O4/c7-4-1-3(9(11)12)2-5(8)6(4)10(13)14/h1-2H

InChI Key

MXFVQEBRZFLRMY-UHFFFAOYSA-N

Smiles

Brc1cc(cc(Br)c1N(=O)=O)N(=O)=O

InChI

InChI=1S/C6H2Br2N2O4/c7-4-1-3(9(11)12)2-5(8)6(4)10(13)14/h1-2H

Property Name	Value
Molecular Formula	C6H2Br2N2O4
Molecular Weight	323.84
AlogP	3.03
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	86.28
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C6H2Br2N2O4

Molecular Weight

323.84

AlogP

3.03

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

86.28

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	20024-98-0
NORMAN SUSDAT
PubChem	53440239

Resources

Reference

CAS NUMBER

20024-98-0

NORMAN SUSDAT

PubChem

53440239

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

1,3-DIBROMO-2,5-DINITROBENZENE

Structure

Physicochemical Descriptors

Cross References