EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	32VX4DFV3R
EPA CompTox	DTXSID6062256

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

32VX4DFV3R

EPA CompTox

DTXSID6062256


InChI Key	AGGUKALRPKAKSM-UHFFFAOYSA-N
Smiles	[O-][N+](=O)c1cc(Cl)cc(c1Cl)[N+](=O)[O-]
InChI	InChI=1S/C6H2Cl2N2O4/c7-3-1-4(9(11)12)6(8)5(2-3)10(13)14/h1-2H

InChI Key

AGGUKALRPKAKSM-UHFFFAOYSA-N

Smiles

[O-][N+](=O)c1cc(Cl)cc(c1Cl)[N+](=O)[O-]

InChI

InChI=1S/C6H2Cl2N2O4/c7-3-1-4(9(11)12)6(8)5(2-3)10(13)14/h1-2H

Property Name	Value
Molecular Formula	C6H2Cl2N2O4
Molecular Weight	235.94
AlogP	2.81
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

C6H2Cl2N2O4

Molecular Weight

235.94

AlogP

2.81

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

86.28

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	2213-82-3
NORMAN SUSDAT
FDA SRS	32VX4DFV3R
PubChem	75177
ChemSpider	67723.0

Resources

Reference

CAS NUMBER

2213-82-3

NORMAN SUSDAT

FDA SRS

32VX4DFV3R

PubChem

75177

ChemSpider

67723.0

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

2,5-DICHLORO-1,3-DINITROBENZENE

Structure

Physicochemical Descriptors

Cross References