EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3N9SSF4I6Q
EPA CompTox	DTXSID20204386

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3N9SSF4I6Q

EPA CompTox

DTXSID20204386


InChI Key	MKMDVNZEIQDZEP-UHFFFAOYSA-N
Smiles	O=[N+]([O-])C1=CC(F)=C(F)C(F)=C1F
InChI	InChI=1/C6HF4NO2/c7-2-1-3(11(12)13)5(9)6(10)4(2)8/h1H

InChI Key

MKMDVNZEIQDZEP-UHFFFAOYSA-N

Smiles

O=[N+]([O-])C1=CC(F)=C(F)C(F)=C1F

InChI

InChI=1/C6HF4NO2/c7-2-1-3(11(12)13)5(9)6(10)4(2)8/h1H

Property Name	Value
Molecular Formula	C6H2F4NO2
Molecular Weight	194.99
AlogP	2.15
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	43.14
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C6H2F4NO2

Molecular Weight

194.99

AlogP

2.15

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

43.14

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	5580-79-0
NORMAN SUSDAT
FDA SRS	3N9SSF4I6Q
PubChem	79691

Resources

Reference

CAS NUMBER

5580-79-0

NORMAN SUSDAT

FDA SRS

3N9SSF4I6Q

PubChem

79691

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

2,3,4,5-TETRAFLUORONITROBENZENE

Structure

Physicochemical Descriptors

Cross References