EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID6071403

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID6071403


InChI Key	GFUDECFZQUUKCZ-UHFFFAOYSA-N
Smiles	Brc1c(Br)c(Br)c(Br)c(OCCOc2c(Br)c(Br)c(Br)c(Br)c2Br)c1
InChI	InChI=1S/C14H5Br9O2/c15-4-3-5(7(17)8(18)6(4)16)24-1-2-25-14-12(22)10(20)9(19)11(21)13(14)23/h3H,1-2H2

InChI Key

GFUDECFZQUUKCZ-UHFFFAOYSA-N

Smiles

Brc1c(Br)c(Br)c(Br)c(OCCOc2c(Br)c(Br)c(Br)c(Br)c2Br)c1

InChI

InChI=1S/C14H5Br9O2/c15-4-3-5(7(17)8(18)6(4)16)24-1-2-25-14-12(22)10(20)9(19)11(21)13(14)23/h3H,1-2H2

Property Name	Value
Molecular Formula	C14H5Br9O2
Molecular Weight	915.29
AlogP	10.01
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	18.46
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C14H5Br9O2

Molecular Weight

915.29

AlogP

10.01

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

18.46

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	68299-26-3
NORMAN SUSDAT
PubChem	110014
ChemSpider	98813.0

Resources

Reference

CAS NUMBER

68299-26-3

NORMAN SUSDAT

PubChem

110014

ChemSpider

98813.0

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-PENTABROMOPHENOXY-2-TETRABROMOPHENOXYETHANE

Structure

Physicochemical Descriptors

Cross References