EcoDrugPlus


Keyword(s):	Plastic additives ; Food Contact Chemicals
Molecule Category	Free-form
UNII	67XQ4G0A4Y
EPA CompTox	DTXSID9047548

Keyword(s):

Plastic additives ; Food Contact Chemicals

Molecule Category

Free-form

UNII

67XQ4G0A4Y

EPA CompTox

DTXSID9047548


InChI Key	ORYGKUIDIMIRNN-UHFFFAOYSA-N
Smiles	Brc1cc(Oc2cc(Br)c(Br)c(Br)c2Br)c(Br)c(Br)c1Br
InChI	InChI=1S/C12H2Br8O/c13-3-1-5(9(17)11(19)7(3)15)21-6-2-4(14)8(16)12(20)10(6)18/h1-2H

InChI Key

ORYGKUIDIMIRNN-UHFFFAOYSA-N

Smiles

Brc1cc(Oc2cc(Br)c(Br)c(Br)c2Br)c(Br)c(Br)c1Br

InChI

InChI=1S/C12H2Br8O/c13-3-1-5(9(17)11(19)7(3)15)21-6-2-4(14)8(16)12(20)10(6)18/h1-2H

Property Name	Value
Molecular Formula	C12H2Br8O1
Molecular Weight	793.36
AlogP	9.58
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	9.23
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C12H2Br8O1

Molecular Weight

793.36

AlogP

9.58

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

9.23

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	85446-17-9
NORMAN SUSDAT
FDA SRS	67XQ4G0A4Y
PubChem	6537506
ChemSpider	5020645.0

Resources

Reference

CAS NUMBER

85446-17-9

NORMAN SUSDAT

FDA SRS

67XQ4G0A4Y

PubChem

6537506

ChemSpider

5020645.0

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

1,1'-OXYBIS(2,3,4,5-TETRABROMOBENZENE)

Structure

Physicochemical Descriptors

Cross References