EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	T8D6U8NYW3
EPA CompTox	DTXSID00207830

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

T8D6U8NYW3

EPA CompTox

DTXSID00207830


InChI Key	XJRFDJWJMQOWDU-UHFFFAOYSA-N
Smiles	CC(=O)Oc1ccc(cc1)c1c(F)cc(F)cc1
InChI	InChI=1S/C14H10F2O2/c1-9(17)18-12-5-2-10(3-6-12)13-7-4-11(15)8-14(13)16/h2-8H,1H3

InChI Key

XJRFDJWJMQOWDU-UHFFFAOYSA-N

Smiles

CC(=O)Oc1ccc(cc1)c1c(F)cc(F)cc1

InChI

InChI=1S/C14H10F2O2/c1-9(17)18-12-5-2-10(3-6-12)13-7-4-11(15)8-14(13)16/h2-8H,1H3

Property Name	Value
Molecular Formula	C14H10F2O2
Molecular Weight	248.06
AlogP	3.56
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	26.3
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C14H10F2O2

Molecular Weight

248.06

AlogP

3.56

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

26.3

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	59089-67-7
NORMAN SUSDAT
FDA SRS	T8D6U8NYW3
PubChem	100954
ChemSpider	84531.0

Resources

Reference

CAS NUMBER

59089-67-7

NORMAN SUSDAT

FDA SRS

T8D6U8NYW3

PubChem

100954

ChemSpider

84531.0

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

2',4'-DIFLUORO(1,1'-BIPHENYL)-4-YL ACETATE

Structure

Physicochemical Descriptors

Cross References