EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40556652

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40556652


InChI Key	ASGZXYIDLFWXID-UHFFFAOYSA-N
Smiles	BrC1=CC(Br)=C(Br)C(OC2=C(Br)C(Br)=C(Br)C(Br)=C2Br)=C1Br
InChI	InChI=1S/C12HBr9O/c13-2-1-3(14)5(16)11(4(2)15)22-12-9(20)7(18)6(17)8(19)10(12)21/h1H

InChI Key

ASGZXYIDLFWXID-UHFFFAOYSA-N

Smiles

BrC1=CC(Br)=C(Br)C(OC2=C(Br)C(Br)=C(Br)C(Br)=C2Br)=C1Br

InChI

InChI=1S/C12HBr9O/c13-2-1-3(14)5(16)11(4(2)15)22-12-9(20)7(18)6(17)8(19)10(12)21/h1H

Property Name	Value
Molecular Formula	C12HBr9O
Molecular Weight	871.27
AlogP	10.34
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	9.23
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C12HBr9O

Molecular Weight

871.27

AlogP

10.34

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

9.23

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	437701-78-5
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

437701-78-5

NORMAN SUSDAT

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

1,2,3,4,5-PENTABROMO-6-(2,3,5,6-TETRABROMOPHENOXY)BENZENE

Structure

Physicochemical Descriptors

Cross References