EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID30241489

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID30241489


InChI Key	COCIGRUDDLZNTQ-UHFFFAOYSA-N
Smiles	Brc1c(Br)c(Br)c(OCc2c(Br)c(Br)c(COc3c(Br)c(Br)c(Br)c(Br)c3Br)c(Br)c2Br)c(Br)c1Br
InChI	InChI=1S/C20H4Br14O2/c21-5-3(1-35-19-15(31)11(27)9(25)12(28)16(19)32)6(22)8(24)4(7(5)23)2-36-20-17(33)13(29)10(26)14(30)18(20)34/h1-2H2

InChI Key

COCIGRUDDLZNTQ-UHFFFAOYSA-N

Smiles

Brc1c(Br)c(Br)c(OCc2c(Br)c(Br)c(COc3c(Br)c(Br)c(Br)c(Br)c3Br)c(Br)c2Br)c(Br)c1Br

InChI

InChI=1S/C20H4Br14O2/c21-5-3(1-35-19-15(31)11(27)9(25)12(28)16(19)32)6(22)8(24)4(7(5)23)2-36-20-17(33)13(29)10(26)14(30)18(20)34/h1-2H2

Property Name	Value
Molecular Formula	C20H4Br14O2
Molecular Weight	1380.88
AlogP	15.52
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	18.46
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C20H4Br14O2

Molecular Weight

1380.88

AlogP

15.52

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

18.46

Heavy Atoms

36.0

Resources	Reference
CAS NUMBER	94441-97-1
NORMAN SUSDAT
PubChem	3024357
ChemSpider	2290300.0

Resources

Reference

CAS NUMBER

94441-97-1

NORMAN SUSDAT

PubChem

3024357

ChemSpider

2290300.0

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

1,2,4,5-TETRABROMO-3,6-BIS((PENTABROMOPHENOXY)METHYL)BENZENE

Structure

Physicochemical Descriptors

Cross References