EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10600717

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10600717


InChI Key	LLJNTLUXOZPFQB-UHFFFAOYSA-N
Smiles	Fc1ccc(cc1)C(=O)c1ccc(cc1)C(=O)c1ccc(F)cc1
InChI	InChI=1S/C20H12F2O2/c21-17-9-5-15(6-10-17)19(23)13-1-2-14(4-3-13)20(24)16-7-11-18(22)12-8-16/h1-12H

InChI Key

LLJNTLUXOZPFQB-UHFFFAOYSA-N

Smiles

Fc1ccc(cc1)C(=O)c1ccc(cc1)C(=O)c1ccc(F)cc1

InChI

InChI=1S/C20H12F2O2/c21-17-9-5-15(6-10-17)19(23)13-1-2-14(4-3-13)20(24)16-7-11-18(22)12-8-16/h1-12H

Property Name	Value
Molecular Formula	C20H12F2O2
Molecular Weight	322.08
AlogP	4.43
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	34.14
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C20H12F2O2

Molecular Weight

322.08

AlogP

4.43

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

34.14

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	68418-51-9
NORMAN SUSDAT
PubChem	11141804
ChemSpider	9316916.0

Resources

Reference

CAS NUMBER

68418-51-9

NORMAN SUSDAT

PubChem

11141804

ChemSpider

9316916.0

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...

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Last update: Monday, 3 November 2025

(1,4-DIFLUOROCYCLOHEXA-2,4-DIEN-1-YL)(PHENYL)METHANONE

Structure

Physicochemical Descriptors

Cross References