EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	R8DY9W4LRV
EPA CompTox	DTXSID5052042

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

R8DY9W4LRV

EPA CompTox

DTXSID5052042


InChI Key	LLIOADBCFIXIEU-UHFFFAOYSA-N
Smiles	O=[N+]([O-])C1=CC(N)=CC=C1F
InChI	InChI=1/C6H5FN2O2/c7-5-2-1-4(8)3-6(5)9(10)11/h1-3H,8H2

InChI Key

LLIOADBCFIXIEU-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1/C6H5FN2O2/c7-5-2-1-4(8)3-6(5)9(10)11/h1-3H,8H2

Property Name	Value
Molecular Formula	C6H6FN2O2
Molecular Weight	156.03
AlogP	1.32
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	69.16
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C6H6FN2O2

Molecular Weight

156.03

AlogP

1.32

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

69.16

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	364-76-1
NORMAN SUSDAT
FDA SRS	R8DY9W4LRV
PubChem	67768

Resources

Reference

CAS NUMBER

364-76-1

NORMAN SUSDAT

FDA SRS

R8DY9W4LRV

PubChem

67768

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

4-FLUORO-3-NITROANILINE

Structure

Physicochemical Descriptors

Cross References