EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
UNII	2LRS185U6K
EPA CompTox	DTXSID2031089

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

UNII

2LRS185U6K

EPA CompTox

DTXSID2031089


InChI Key	ZYIBVBKZZZDFOY-UHFFFAOYSA-N
Smiles	Oc1c(Br)cc2c(Oc3c(Br)c(O)c(Br)cc3C22OC(=O)c3c2c(Cl)c(Cl)c(Cl)c3Cl)c1Br
InChI	InChI=1S/C20H4Br4Cl4O5/c21-5-1-3-17(9(23)15(5)29)32-18-4(2-6(22)16(30)10(18)24)20(3)8-7(19(31)33-20)11(25)13(27)14(28)12(8)26/h1-2,29-30H

InChI Key

ZYIBVBKZZZDFOY-UHFFFAOYSA-N

Smiles

Oc1c(Br)cc2c(Oc3c(Br)c(O)c(Br)cc3C22OC(=O)c3c2c(Cl)c(Cl)c(Cl)c3Cl)c1Br

InChI

InChI=1S/C20H4Br4Cl4O5/c21-5-1-3-17(9(23)15(5)29)32-18-4(2-6(22)16(30)10(18)24)20(3)8-7(19(31)33-20)11(25)13(27)14(28)12(8)26/h1-2,29-30H

Property Name	Value
Molecular Formula	C20H4Br4Cl4O5
Molecular Weight	779.55
AlogP	9.33
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Polar Surface Area	75.99
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C20H4Br4Cl4O5

Molecular Weight

779.55

AlogP

9.33

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Polar Surface Area

75.99

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	13473-26-2
NORMAN SUSDAT
FDA SRS	2LRS185U6K
PubChem	83511
ChemSpider	75346.0

Resources

Reference

CAS NUMBER

13473-26-2

NORMAN SUSDAT

FDA SRS

2LRS185U6K

PubChem

83511

ChemSpider

75346.0

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

D&C RED 27

Structure

Physicochemical Descriptors

Cross References