EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID20200207

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID20200207


InChI Key	FNXLWHARVDGLKF-UHFFFAOYSA-N
Smiles	Brc1cc(Br)c(OCOc2c(Br)cc(Br)cc2Br)c(Br)c1
InChI	InChI=1S/C13H6Br6O2/c14-6-1-8(16)12(9(17)2-6)20-5-21-13-10(18)3-7(15)4-11(13)19/h1-4H,5H2

InChI Key

FNXLWHARVDGLKF-UHFFFAOYSA-N

Smiles

Brc1cc(Br)c(OCOc2c(Br)cc(Br)cc2Br)c(Br)c1

InChI

InChI=1S/C13H6Br6O2/c14-6-1-8(16)12(9(17)2-6)20-5-21-13-10(18)3-7(15)4-11(13)19/h1-4H,5H2

Property Name	Value
Molecular Formula	C13H6Br6O2
Molecular Weight	667.55
AlogP	7.68
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	18.46
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C13H6Br6O2

Molecular Weight

667.55

AlogP

7.68

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

18.46

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	52176-20-2
NORMAN SUSDAT
PubChem	104105
ChemSpider	93990.0

Resources

Reference

CAS NUMBER

52176-20-2

NORMAN SUSDAT

PubChem

104105

ChemSpider

93990.0

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...

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Last update: Monday, 3 November 2025

1,1'-(METHYLENEBIS(OXY))BIS(2,4,6-TRIBROMOBENZENE)

Structure

Physicochemical Descriptors

Cross References