EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	15YY91105I
EPA CompTox	DTXSID7057731

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

15YY91105I

EPA CompTox

DTXSID7057731


InChI Key	UTKUVRNVYFTEHF-UHFFFAOYSA-N
Smiles	O=[N+]([O-])C1=CC=C(N)C=C1C(F)(F)F
InChI	InChI=1/C7H5F3N2O2/c8-7(9,10)5-3-4(11)1-2-6(5)12(13)14/h1-3H,11H2

InChI Key

UTKUVRNVYFTEHF-UHFFFAOYSA-N

Smiles

O=[N+]([O-])C1=CC=C(N)C=C1C(F)(F)F

InChI

InChI=1/C7H5F3N2O2/c8-7(9,10)5-3-4(11)1-2-6(5)12(13)14/h1-3H,11H2

Property Name	Value
Molecular Formula	C7H6F3N2O2
Molecular Weight	206.03
AlogP	2.2
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	69.16
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C7H6F3N2O2

Molecular Weight

206.03

AlogP

2.2

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

69.16

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	393-11-3
NORMAN SUSDAT
FDA SRS	15YY91105I
PubChem	94955

Resources

Reference

CAS NUMBER

393-11-3

NORMAN SUSDAT

FDA SRS

15YY91105I

PubChem

94955

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-NITRO-3-(TRIFLUOROMETHYL)ANILINE

Structure

Physicochemical Descriptors

Cross References