EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8XSA3GF8O1
EPA CompTox	DTXSID4021971

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8XSA3GF8O1

EPA CompTox

DTXSID4021971


InChI Key	KMAQZIILEGKYQZ-UHFFFAOYSA-N
Smiles	[O-][N+](=O)c1cccc(Cl)c1
InChI	InChI=1S/C6H4ClNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H

InChI Key

KMAQZIILEGKYQZ-UHFFFAOYSA-N

Smiles

[O-][N+](=O)c1cccc(Cl)c1

InChI

InChI=1S/C6H4ClNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H

Property Name	Value
Molecular Formula	C6H4Cl1N1O2
Molecular Weight	156.99
AlogP	2.25
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	43.14
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C6H4Cl1N1O2

Molecular Weight

156.99

AlogP

2.25

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

43.14

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	121-73-3
NORMAN SUSDAT
FDA SRS	8XSA3GF8O1
PubChem	8489
ChemSpider	21106013.0

Resources

Reference

CAS NUMBER

121-73-3

NORMAN SUSDAT

FDA SRS

8XSA3GF8O1

PubChem

8489

ChemSpider

21106013.0

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-CHLORO-3-NITROBENZENE

Structure

Physicochemical Descriptors

Cross References