EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID1071404

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID1071404


InChI Key	IZPUDUNKMAMNJZ-UHFFFAOYSA-N
Smiles	Clc1c(OCCOc2c(Br)c(Br)c(Br)c(Br)c2Br)c(Br)c(Br)c(Br)c1Br
InChI	InChI=1S/C14H4Br9ClO2/c15-3-5(17)9(21)13(10(22)6(3)18)25-1-2-26-14-11(23)7(19)4(16)8(20)12(14)24/h1-2H2

InChI Key

IZPUDUNKMAMNJZ-UHFFFAOYSA-N

Smiles

Clc1c(OCCOc2c(Br)c(Br)c(Br)c(Br)c2Br)c(Br)c(Br)c(Br)c1Br

InChI

InChI=1S/C14H4Br9ClO2/c15-3-5(17)9(21)13(10(22)6(3)18)25-1-2-26-14-11(23)7(19)4(16)8(20)12(14)24/h1-2H2

Property Name	Value
Molecular Formula	C14H4Br9Cl1O2
Molecular Weight	949.26
AlogP	10.66
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	18.46
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C14H4Br9Cl1O2

Molecular Weight

949.26

AlogP

10.66

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

18.46

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	68299-27-4
NORMAN SUSDAT
PubChem	110015
ChemSpider	98814.0

Resources

Reference

CAS NUMBER

68299-27-4

NORMAN SUSDAT

PubChem

110015

ChemSpider

98814.0

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

1-PENTABROMOPHENOXY-2-TETRABROMOCHLOROPHENOXYETHANE

Structure

Physicochemical Descriptors

Cross References