EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	BK5Z3VYK6L
EPA CompTox	DTXSID00215915

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

BK5Z3VYK6L

EPA CompTox

DTXSID00215915


InChI Key	QADCNGZPRUSTJL-UHFFFAOYSA-N
Smiles	O=C(C1=CC=CC(=C1)[N+](=O)[O-])C(F)(F)F
InChI	InChI=1/C8H4F3NO3/c9-8(10,11)7(13)5-2-1-3-6(4-5)12(14)15/h1-4H

InChI Key

QADCNGZPRUSTJL-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1/C8H4F3NO3/c9-8(10,11)7(13)5-2-1-3-6(4-5)12(14)15/h1-4H

Property Name	Value
Molecular Formula	C8H5F3NO3
Molecular Weight	219.01
AlogP	2.34
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	60.21
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C8H5F3NO3

Molecular Weight

219.01

AlogP

2.34

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

60.21

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	657-15-8
NORMAN SUSDAT
FDA SRS	BK5Z3VYK6L
PubChem	69566

Resources

Reference

CAS NUMBER

657-15-8

NORMAN SUSDAT

FDA SRS

BK5Z3VYK6L

PubChem

69566

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

2,2,2-TRIFLUORO-1-(3-NITROPHENYL)ETHAN-1-ONE

Structure

Physicochemical Descriptors

Cross References