EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	X2F464NYW9
EPA CompTox	DTXSID70212991

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

X2F464NYW9

EPA CompTox

DTXSID70212991


InChI Key	RZDOUWDCYULHJX-UHFFFAOYSA-N
Smiles	[O-][N+](=O)c1c(C=O)c(Cl)ccc1
InChI	InChI=1S/C7H4ClNO3/c8-6-2-1-3-7(9(11)12)5(6)4-10/h1-4H

InChI Key

RZDOUWDCYULHJX-UHFFFAOYSA-N

Smiles

[O-][N+](=O)c1c(C=O)c(Cl)ccc1

InChI

InChI=1S/C7H4ClNO3/c8-6-2-1-3-7(9(11)12)5(6)4-10/h1-4H

Property Name	Value
Molecular Formula	C7H4Cl1N1O3
Molecular Weight	184.99
AlogP	2.06
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	60.21
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C7H4Cl1N1O3

Molecular Weight

184.99

AlogP

2.06

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

60.21

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	6361-22-4
NORMAN SUSDAT
FDA SRS	X2F464NYW9
PubChem	80701
ChemSpider	72871.0

Resources

Reference

CAS NUMBER

6361-22-4

NORMAN SUSDAT

FDA SRS

X2F464NYW9

PubChem

80701

ChemSpider

72871.0

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-NITROBENZALDEHYDE

Structure

Physicochemical Descriptors

Cross References