EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	LG72RND0AB
EPA CompTox	DTXSID3041378

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

LG72RND0AB

EPA CompTox

DTXSID3041378


InChI Key	BPPMIQPXQVIZNJ-UHFFFAOYSA-N
Smiles	Clc1c(cccc1N(=O)=O)N(=O)=O
InChI	InChI=1S/C6H3ClN2O4/c7-6-4(8(10)11)2-1-3-5(6)9(12)13/h1-3H

InChI Key

BPPMIQPXQVIZNJ-UHFFFAOYSA-N

Smiles

Clc1c(cccc1N(=O)=O)N(=O)=O

InChI

InChI=1S/C6H3ClN2O4/c7-6-4(8(10)11)2-1-3-5(6)9(12)13/h1-3H

Property Name	Value
Molecular Formula	C6H3Cl1N2O4
Molecular Weight	201.98
AlogP	2.16
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	86.28
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C6H3Cl1N2O4

Molecular Weight

201.98

AlogP

2.16

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

86.28

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	606-21-3
NORMAN SUSDAT
FDA SRS	LG72RND0AB
PubChem	11814
ChemSpider	21242790.0

Resources

Reference

CAS NUMBER

606-21-3

NORMAN SUSDAT

FDA SRS

LG72RND0AB

PubChem

11814

ChemSpider

21242790.0

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...

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Last update: Monday, 3 November 2025

2,6-DINITROCHLOROBENZENE

Structure

Physicochemical Descriptors

Cross References