EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2MXY6VX5M8
EPA CompTox	DTXSID50189450

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2MXY6VX5M8

EPA CompTox

DTXSID50189450


InChI Key	KCIOLUSHFMDLKF-UHFFFAOYSA-N
Smiles	[O-][N+](=O)c1cccc(Cl)c1Nc1ccccc1
InChI	InChI=1S/C12H9ClN2O2/c13-10-7-4-8-11(15(16)17)12(10)14-9-5-2-1-3-6-9/h1-8,14H

InChI Key

KCIOLUSHFMDLKF-UHFFFAOYSA-N

Smiles

[O-][N+](=O)c1cccc(Cl)c1Nc1ccccc1

InChI

InChI=1S/C12H9ClN2O2/c13-10-7-4-8-11(15(16)17)12(10)14-9-5-2-1-3-6-9/h1-8,14H

Property Name	Value
Molecular Formula	C12H9Cl1N2O2
Molecular Weight	248.04
AlogP	3.99
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	55.17
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C12H9Cl1N2O2

Molecular Weight

248.04

AlogP

3.99

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

55.17

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	35892-17-2
NORMAN SUSDAT
FDA SRS	2MXY6VX5M8
PubChem	3015814
ChemSpider	2283876.0

Resources

Reference

CAS NUMBER

35892-17-2

NORMAN SUSDAT

FDA SRS

2MXY6VX5M8

PubChem

3015814

ChemSpider

2283876.0

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-6-NITRO-N-PHENYLANILINE

Structure

Physicochemical Descriptors

Cross References