EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	80OFG3WPYD
EPA CompTox	DTXSID0041985

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

80OFG3WPYD

EPA CompTox

DTXSID0041985


InChI Key	VYKKDKFTDMVOBU-UHFFFAOYSA-N
Smiles	O=C(NC1=CC=CC(=C1)C(F)(F)F)C=2C=C(Br)C=C(Br)C2O
InChI	InChI=1/C14H8Br2F3NO2/c15-8-5-10(12(21)11(16)6-8)13(22)20-9-3-1-2-7(4-9)14(17,18)19/h1-6,21H,(H,20,22)

InChI Key

VYKKDKFTDMVOBU-UHFFFAOYSA-N

Smiles

O=C(NC1=CC=CC(=C1)C(F)(F)F)C=2C=C(Br)C=C(Br)C2O

InChI

InChI=1/C14H8Br2F3NO2/c15-8-5-10(12(21)11(16)6-8)13(22)20-9-3-1-2-7(4-9)14(17,18)19/h1-6,21H,(H,20,22)

Property Name	Value
Molecular Formula	C14H8Br2F3NO2
Molecular Weight	436.89
AlogP	5.57
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	52.82
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C14H8Br2F3NO2

Molecular Weight

436.89

AlogP

5.57

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

52.82

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	4776-06-1
NORMAN SUSDAT
FDA SRS	80OFG3WPYD
PubChem	20906

Resources

Reference

CAS NUMBER

4776-06-1

NORMAN SUSDAT

FDA SRS

80OFG3WPYD

PubChem

20906

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

FLUSALAN

Structure

Physicochemical Descriptors

Cross References