EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	QJ874UC2KK
EPA CompTox	DTXSID6063062

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

QJ874UC2KK

EPA CompTox

DTXSID6063062


InChI Key	LHRIICYSGQGXSX-UHFFFAOYSA-N
Smiles	Nc1c(cc(cc1Cl)[N+](=O)[O-])[N+](=O)[O-]
InChI	InChI=1S/C6H4ClN3O4/c7-4-1-3(9(11)12)2-5(6(4)8)10(13)14/h1-2H,8H2

InChI Key

LHRIICYSGQGXSX-UHFFFAOYSA-N

Smiles

Nc1c(cc(cc1Cl)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C6H4ClN3O4/c7-4-1-3(9(11)12)2-5(6(4)8)10(13)14/h1-2H,8H2

Property Name	Value
Molecular Formula	C6H4Cl1N3O4
Molecular Weight	216.99
AlogP	1.74
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

C6H4Cl1N3O4

Molecular Weight

216.99

AlogP

1.74

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	3531-19-9
NORMAN SUSDAT
FDA SRS	QJ874UC2KK
PubChem	19052
ChemSpider	17987.0

Resources

Reference

CAS NUMBER

3531-19-9

NORMAN SUSDAT

FDA SRS

QJ874UC2KK

PubChem

19052

ChemSpider

17987.0

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-CHLORO-4,6-DINITROANILINE

Structure

Physicochemical Descriptors

Cross References