EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10234076

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10234076


InChI Key	MOEXTBIPPMLEFX-UHFFFAOYSA-N
Smiles	O=C(C1=CC=C(OC(F)(F)F)C=C1)C
InChI	InChI=1/C9H7F3O2/c1-6(13)7-2-4-8(5-3-7)14-9(10,11)12/h2-5H,1H3

InChI Key

MOEXTBIPPMLEFX-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1/C9H7F3O2/c1-6(13)7-2-4-8(5-3-7)14-9(10,11)12/h2-5H,1H3

Property Name	Value
Molecular Formula	C9H7F3O2
Molecular Weight	204.04
AlogP	2.79
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	26.3
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C9H7F3O2

Molecular Weight

204.04

AlogP

2.79

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

26.3

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	85013-98-5
NORMAN SUSDAT
PubChem	522821

Resources

Reference

CAS NUMBER

85013-98-5

NORMAN SUSDAT

PubChem

522821

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-(TRIFLUOROMETHOXY)PHENYL]ETHAN-1-ONE

Structure

Physicochemical Descriptors

Cross References