EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	QDW0T759T6
EPA CompTox	DTXSID80912314

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

QDW0T759T6

EPA CompTox

DTXSID80912314


InChI Key	XOSAHGWVGLNMBK-UHFFFAOYSA-N
Smiles	[K+].[K+].[O-]c1c(Br)cc2c(Oc3c(Br)c([O-])c(Br)cc3C24OC(=O)c5c(Cl)ccc(Cl)c45)c1Br
InChI	InChI=1S/C20H6Br4Cl2O5.2K/c21-7-3-5-17(13(23)15(7)27)30-18-6(4-8(22)16(28)14(18)24)20(5)12-10(26)2-1-9(25)11(12)19(29)31-20;;/h1-4,27-28H;;/q;2*+1/p-2

InChI Key

XOSAHGWVGLNMBK-UHFFFAOYSA-N

Smiles

[K+].[K+].[O-]c1c(Br)cc2c(Oc3c(Br)c([O-])c(Br)cc3C24OC(=O)c5c(Cl)ccc(Cl)c45)c1Br

InChI

InChI=1S/C20H6Br4Cl2O5.2K/c21-7-3-5-17(13(23)15(7)27)30-18-6(4-8(22)16(28)14(18)24)20(5)12-10(26)2-1-9(25)11(12)19(29)31-20;;/h1-4,27-28H;;/q;2*+1/p-2

Property Name	Value
Molecular Formula	C20H6Br4Cl2O5
Molecular Weight	787.54
AlogP	0.77
Hydrogen Bond Acceptor	5.0
Polar Surface Area	81.65
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C20H6Br4Cl2O5

Molecular Weight

787.54

AlogP

0.77

Hydrogen Bond Acceptor

5.0

Polar Surface Area

81.65

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	6441-77-6
NORMAN SUSDAT
FDA SRS	QDW0T759T6
PubChem	22949
ChemSpider	21484.0

Resources

Reference

CAS NUMBER

6441-77-6

NORMAN SUSDAT

FDA SRS

QDW0T759T6

PubChem

22949

ChemSpider

21484.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

CI 45405

Structure

Physicochemical Descriptors

Cross References