EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	XHM36M4K7Q
EPA CompTox	DTXSID50169757

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

XHM36M4K7Q

EPA CompTox

DTXSID50169757


InChI Key	FYDUUODXZQITBF-UHFFFAOYSA-N
Smiles	O=C(C=1C=CC=CC1C(F)(F)F)C
InChI	InChI=1/C9H7F3O/c1-6(13)7-4-2-3-5-8(7)9(10,11)12/h2-5H,1H3

InChI Key

FYDUUODXZQITBF-UHFFFAOYSA-N

Smiles

O=C(C=1C=CC=CC1C(F)(F)F)C

InChI

InChI=1/C9H7F3O/c1-6(13)7-4-2-3-5-8(7)9(10,11)12/h2-5H,1H3

Property Name	Value
Molecular Formula	C9H7F3O
Molecular Weight	188.04
AlogP	2.91
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	17.07
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C9H7F3O

Molecular Weight

188.04

AlogP

2.91

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

17.07

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	17408-14-9
NORMAN SUSDAT
FDA SRS	XHM36M4K7Q
PubChem	87095

Resources

Reference

CAS NUMBER

17408-14-9

NORMAN SUSDAT

FDA SRS

XHM36M4K7Q

PubChem

87095

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

2'-(TRIFLUOROMETHYL)ACETOPHENONE

Structure

Physicochemical Descriptors

Cross References