EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	YKX5FJE3UT
EPA CompTox	DTXSID10174089

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

YKX5FJE3UT

EPA CompTox

DTXSID10174089


InChI Key	NJQJGRGGIUNVAB-UHFFFAOYSA-N
Smiles	BrC1=CC(Br)(Br)C=C(Br)C1=O
InChI	InChI=1S/C6H2Br4O/c7-3-1-6(9,10)2-4(8)5(3)11/h1-2H

InChI Key

NJQJGRGGIUNVAB-UHFFFAOYSA-N

Smiles

BrC1=CC(Br)(Br)C=C(Br)C1=O

InChI

InChI=1S/C6H2Br4O/c7-3-1-6(9,10)2-4(8)5(3)11/h1-2H

Property Name	Value
Molecular Formula	C6H2Br4O1
Molecular Weight	405.68
AlogP	3.61
Hydrogen Bond Acceptor	1.0
Polar Surface Area	17.07
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C6H2Br4O1

Molecular Weight

405.68

AlogP

3.61

Hydrogen Bond Acceptor

1.0

Polar Surface Area

17.07

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	20244-61-5
NORMAN SUSDAT
FDA SRS	YKX5FJE3UT
PubChem	88433
ChemSpider	79785.0

Resources

Reference

CAS NUMBER

20244-61-5

NORMAN SUSDAT

FDA SRS

YKX5FJE3UT

PubChem

88433

ChemSpider

79785.0

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...

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

Last update: Monday, 3 November 2025

2,4,4,6-TETRABROMOCYCLOHEXA-2,5-DIENONE

Structure

Physicochemical Descriptors

Cross References