EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	SMM4572B92
EPA CompTox	DTXSID20188531

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

SMM4572B92

EPA CompTox

DTXSID20188531


InChI Key	CSSSAKOGRYYMSA-UHFFFAOYSA-N
Smiles	O=[N+]([O-])C1=CC=C(Cl)C(F)=C1
InChI	InChI=1/C6H3ClFNO2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H

InChI Key

CSSSAKOGRYYMSA-UHFFFAOYSA-N

Smiles

O=[N+]([O-])C1=CC=C(Cl)C(F)=C1

InChI

InChI=1/C6H3ClFNO2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H

Property Name	Value
Molecular Formula	C6H4ClFNO2
Molecular Weight	174.98
AlogP	2.39
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	43.14
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C6H4ClFNO2

Molecular Weight

174.98

AlogP

2.39

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

43.14

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	350-31-2
NORMAN SUSDAT
FDA SRS	SMM4572B92
PubChem	67689

Resources

Reference

CAS NUMBER

350-31-2

NORMAN SUSDAT

FDA SRS

SMM4572B92

PubChem

67689

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-2-FLUORO-4-NITROBENZENE

Structure

Physicochemical Descriptors

Cross References