EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	E93F27J7LP
EPA CompTox	DTXSID20235034

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

E93F27J7LP

EPA CompTox

DTXSID20235034


InChI Key	PGXKLZYRXYOHHQ-UHFFFAOYSA-N
Smiles	O=C(C1=CC=C(F)C=C1)C2=CC=C(C=C2Br)C(F)(F)F
InChI	InChI=1/C14H7BrF4O/c15-12-7-9(14(17,18)19)3-6-11(12)13(20)8-1-4-10(16)5-2-8/h1-7H

InChI Key

PGXKLZYRXYOHHQ-UHFFFAOYSA-N

Smiles

O=C(C1=CC=C(F)C=C1)C2=CC=C(C=C2Br)C(F)(F)F

InChI

InChI=1/C14H7BrF4O/c15-12-7-9(14(17,18)19)3-6-11(12)13(20)8-1-4-10(16)5-2-8/h1-7H

Property Name	Value
Molecular Formula	C14H7BrF4O
Molecular Weight	345.96
AlogP	4.84
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	17.07
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C14H7BrF4O

Molecular Weight

345.96

AlogP

4.84

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

17.07

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	85721-09-1
NORMAN SUSDAT
FDA SRS	E93F27J7LP
PubChem	3020945

Resources

Reference

CAS NUMBER

85721-09-1

NORMAN SUSDAT

FDA SRS

E93F27J7LP

PubChem

3020945

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

2-BROMO-4'-FLUORO-4-(TRIFLUOROMETHYL)BENZOPHENONE

Structure

Physicochemical Descriptors

Cross References