EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4Q5FPK62A5
EPA CompTox	DTXSID60232825

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4Q5FPK62A5

EPA CompTox

DTXSID60232825


InChI Key	ROAUFAHZXBZKFC-UHFFFAOYSA-N
Smiles	Brc1cc(Br)c(Br)c(c1Br)c1c(Br)c(Br)c(Oc2ccccc2)c(Br)c1Br
InChI	InChI=1S/C18H6Br8O/c19-8-6-9(20)13(22)10(12(8)21)11-14(23)16(25)18(17(26)15(11)24)27-7-4-2-1-3-5-7/h1-6H

InChI Key

ROAUFAHZXBZKFC-UHFFFAOYSA-N

Smiles

Brc1cc(Br)c(Br)c(c1Br)c1c(Br)c(Br)c(Oc2ccccc2)c(Br)c1Br

InChI

InChI=1S/C18H6Br8O/c19-8-6-9(20)13(22)10(12(8)21)11-14(23)16(25)18(17(26)15(11)24)27-7-4-2-1-3-5-7/h1-6H

Property Name	Value
Molecular Formula	C18H6Br8O1
Molecular Weight	869.39
AlogP	11.25
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	9.23
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C18H6Br8O1

Molecular Weight

869.39

AlogP

11.25

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

9.23

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	83929-69-5
NORMAN SUSDAT
FDA SRS	4Q5FPK62A5
PubChem	3019500
ChemSpider	2286693.0

Resources

Reference

CAS NUMBER

83929-69-5

NORMAN SUSDAT

FDA SRS

4Q5FPK62A5

PubChem

3019500

ChemSpider

2286693.0

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

2,2',3,3',5,5',6,6'-OCTABROMO-4-PHENOXY-1,1'-BIPHENYL

Structure

Physicochemical Descriptors

Cross References