EcoDrugPlus


Keyword(s):	Drinking Water Chemicals
Molecule Category	Free-form
UNII	8D8A03845N
EPA CompTox	DTXSID60210724

Keyword(s):

Drinking Water Chemicals

Molecule Category

Free-form

UNII

8D8A03845N

EPA CompTox

DTXSID60210724


InChI Key	VYKSRLDHXQURKA-UHFFFAOYSA-N
Smiles	COCCCCC(=O)C1=CC=C(C=C1)C(F)(F)F
InChI	InChI=1S/C13H15F3O2/c1-18-9-3-2-4-12(17)10-5-7-11(8-6-10)13(14,15)16/h5-8H,2-4,9H2,1H3

InChI Key

VYKSRLDHXQURKA-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C13H15F3O2/c1-18-9-3-2-4-12(17)10-5-7-11(8-6-10)13(14,15)16/h5-8H,2-4,9H2,1H3

Property Name	Value
Molecular Formula	C13H15F3O2
Molecular Weight	260.1
AlogP	3.7
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	26.3
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C13H15F3O2

Molecular Weight

260.1

AlogP

3.7

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

26.3

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	61718-80-7
NORMAN SUSDAT
FDA SRS	8D8A03845N
PubChem	527103
ChemSpider	459464.0

Resources

Reference

CAS NUMBER

61718-80-7

NORMAN SUSDAT

FDA SRS

8D8A03845N

PubChem

527103

ChemSpider

459464.0

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

FLUVOXKETONE

Structure

Physicochemical Descriptors

Cross References