EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4F6GD42HLQ
EPA CompTox	DTXSID9064425

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4F6GD42HLQ

EPA CompTox

DTXSID9064425


InChI Key	JBXZCPXEYAEMJS-UHFFFAOYSA-N
Smiles	Nc1c(Cl)cc(c(Cl)c1)[N+](=O)[O-]
InChI	InChI=1S/C6H4Cl2N2O2/c7-3-2-6(10(11)12)4(8)1-5(3)9/h1-2H,9H2

InChI Key

JBXZCPXEYAEMJS-UHFFFAOYSA-N

Smiles

Nc1c(Cl)cc(c(Cl)c1)[N+](=O)[O-]

InChI

InChI=1S/C6H4Cl2N2O2/c7-3-2-6(10(11)12)4(8)1-5(3)9/h1-2H,9H2

Property Name	Value
Molecular Formula	C6H4Cl2N2O2
Molecular Weight	205.96
AlogP	2.48
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	69.16
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C6H4Cl2N2O2

Molecular Weight

205.96

AlogP

2.48

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

69.16

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	6627-34-5
NORMAN SUSDAT
FDA SRS	4F6GD42HLQ
PubChem	23108
ChemSpider	21626.0

Resources

Reference

CAS NUMBER

6627-34-5

NORMAN SUSDAT

FDA SRS

4F6GD42HLQ

PubChem

23108

ChemSpider

21626.0

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-4-NITROANILINE

Structure

Physicochemical Descriptors

Cross References