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


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70


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
Hydrogen Bond Donor	0.0
Number of Rotational Bond	2.0
Polar Surface Area	9.23
Molecular species	None
Aromatic Rings	2.0
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C12H2Br8O1

Molecular Weight

793.36

AlogP

9.58

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

2.0

Polar Surface Area

9.23

Molecular species

None

Aromatic Rings

2.0

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


PREMIER has received funding from the 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 this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the 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 this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

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

Structure

Physicochemical Descriptors

Cross References