EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10180827

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10180827


InChI Key	VUNAQOGRLGNALG-UHFFFAOYSA-N
Smiles	Nc1cc(c(N)cc1Cl)[N+](=O)[O-]
InChI	InChI=1S/C6H6ClN3O2/c7-3-1-5(9)6(10(11)12)2-4(3)8/h1-2H,8-9H2

InChI Key

VUNAQOGRLGNALG-UHFFFAOYSA-N

Smiles

Nc1cc(c(N)cc1Cl)[N+](=O)[O-]

InChI

InChI=1S/C6H6ClN3O2/c7-3-1-5(9)6(10(11)12)2-4(3)8/h1-2H,8-9H2

Property Name	Value
Molecular Formula	C6H6Cl1N3O2
Molecular Weight	187.01
AlogP	1.41
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	95.18
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C6H6Cl1N3O2

Molecular Weight

187.01

AlogP

1.41

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

95.18

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	26196-45-2
NORMAN SUSDAT
PubChem	5484290
ChemSpider	4588439.0

Resources

Reference

CAS NUMBER

26196-45-2

NORMAN SUSDAT

PubChem

5484290

ChemSpider

4588439.0

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

1,4-BENZENEDIAMINE, 2-CHLORO-5-NITRO-

Structure

Physicochemical Descriptors

Cross References