EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	PNW567YNS3
EPA CompTox	DTXSID40237530

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

PNW567YNS3

EPA CompTox

DTXSID40237530


InChI Key	FNQGQZGRDMENSW-UHFFFAOYSA-N
Smiles	O=C(C1=CC=C(F)C=C1)C2=CC=C(OC(F)F)C=C2
InChI	InChI=1/C14H9F3O2/c15-11-5-1-9(2-6-11)13(18)10-3-7-12(8-4-10)19-14(16)17/h1-8,14H

InChI Key

FNQGQZGRDMENSW-UHFFFAOYSA-N

Smiles

O=C(C1=CC=C(F)C=C1)C2=CC=C(OC(F)F)C=C2

InChI

InChI=1/C14H9F3O2/c15-11-5-1-9(2-6-11)13(18)10-3-7-12(8-4-10)19-14(16)17/h1-8,14H

Property Name	Value
Molecular Formula	C14H9F3O2
Molecular Weight	266.06
AlogP	3.66
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	26.3
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C14H9F3O2

Molecular Weight

266.06

AlogP

3.66

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

26.3

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	89076-28-8
NORMAN SUSDAT
FDA SRS	PNW567YNS3
PubChem	3021399

Resources

Reference

CAS NUMBER

89076-28-8

NORMAN SUSDAT

FDA SRS

PNW567YNS3

PubChem

3021399

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

4-DIFLUOROMETHOXY-4'-FLUOROBENZOPHENONE

Structure

Physicochemical Descriptors

Cross References