EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80232827

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80232827


InChI Key	VUGWCMPLDDRYOU-UHFFFAOYSA-N
Smiles	BrCc1c(Br)c(COc2c(Br)cc(Br)cc2Br)c(CBr)c(CBr)c1CBr
InChI	InChI=1S/C17H12Br8O/c18-3-9-10(4-19)12(6-21)16(25)13(11(9)5-20)7-26-17-14(23)1-8(22)2-15(17)24/h1-2H,3-7H2

InChI Key

VUGWCMPLDDRYOU-UHFFFAOYSA-N

Smiles

BrCc1c(Br)c(COc2c(Br)cc(Br)cc2Br)c(CBr)c(CBr)c1CBr

InChI

InChI=1S/C17H12Br8O/c18-3-9-10(4-19)12(6-21)16(25)13(11(9)5-20)7-26-17-14(23)1-8(22)2-15(17)24/h1-2H,3-7H2

Property Name	Value
Molecular Formula	C17H12Br8O1
Molecular Weight	863.44
AlogP	9.9
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	9.23
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C17H12Br8O1

Molecular Weight

863.44

AlogP

9.9

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

9.23

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	83929-78-6
NORMAN SUSDAT
PubChem	3019506
ChemSpider	2286699.0

Resources

Reference

CAS NUMBER

83929-78-6

NORMAN SUSDAT

PubChem

3019506

ChemSpider

2286699.0

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, 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

BROMOTETRAKIS(BROMOMETHYL)((2,4,6-TRIBROMOPHENOXY)METHYL)BENZENE

Structure

Physicochemical Descriptors

Cross References