EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	KT8SA3W67Z
EPA CompTox	DTXSID50178102

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

KT8SA3W67Z

EPA CompTox

DTXSID50178102


InChI Key	GHGLSQSKVJUUNZ-UHFFFAOYSA-N
Smiles	O=C(C1=CC=C(N)C=C1)C(F)(F)F
InChI	InChI=1/C8H6F3NO/c9-8(10,11)7(13)5-1-3-6(12)4-2-5/h1-4H,12H2

InChI Key

GHGLSQSKVJUUNZ-UHFFFAOYSA-N

Smiles

O=C(C1=CC=C(N)C=C1)C(F)(F)F

InChI

InChI=1/C8H6F3NO/c9-8(10,11)7(13)5-1-3-6(12)4-2-5/h1-4H,12H2

Property Name	Value
Molecular Formula	C8H6F3NO
Molecular Weight	189.04
AlogP	2.01
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	43.09
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C8H6F3NO

Molecular Weight

189.04

AlogP

2.01

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

43.09

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	23516-79-2
NORMAN SUSDAT
FDA SRS	KT8SA3W67Z
PubChem	90138

Resources

Reference

CAS NUMBER

23516-79-2

NORMAN SUSDAT

FDA SRS

KT8SA3W67Z

PubChem

90138

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...

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Last update: Monday, 3 November 2025

1-(4-AMINOPHENYL)-2,2,2-TRIFLUOROETHAN-1-ONE

Structure

Physicochemical Descriptors

Cross References