EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	BVS8FMF5E5
EPA CompTox	DTXSID70188061

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

BVS8FMF5E5

EPA CompTox

DTXSID70188061


InChI Key	HXDAZUSPEXGQSS-UHFFFAOYSA-N
Smiles	FC1=CC=C(C=C1)C(Br)C2=CC=C(F)C=C2
InChI	InChI=1/C13H9BrF2/c14-13(9-1-5-11(15)6-2-9)10-3-7-12(16)8-4-10/h1-8,13H

InChI Key

HXDAZUSPEXGQSS-UHFFFAOYSA-N

Smiles

FC1=CC=C(C=C1)C(Br)C2=CC=C(F)C=C2

InChI

InChI=1/C13H9BrF2/c14-13(9-1-5-11(15)6-2-9)10-3-7-12(16)8-4-10/h1-8,13H

Property Name	Value
Molecular Formula	C13H9BrF2
Molecular Weight	281.99
AlogP	4.45
Number of Rotational Bond	2.0
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C13H9BrF2

Molecular Weight

281.99

AlogP

4.45

Number of Rotational Bond

2.0

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	345-90-4
NORMAN SUSDAT
FDA SRS	BVS8FMF5E5
PubChem	67665

Resources

Reference

CAS NUMBER

345-90-4

NORMAN SUSDAT

FDA SRS

BVS8FMF5E5

PubChem

67665

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

1,1'-(BROMOMETHYLENE)BIS(4-FLUOROBENZENE)

Structure

Physicochemical Descriptors

Cross References