EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Z05BUK8XSQ
EPA CompTox	DTXSID50180664

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Z05BUK8XSQ

EPA CompTox

DTXSID50180664


InChI Key	OHTFRFYHAZBZIK-UHFFFAOYSA-N
Smiles	Brc1c2C(=O)n3c(nc4cccc5cccc3c45)c2c(Br)c(Br)c1Br
InChI	InChI=1S/C18H6Br4N2O/c19-13-11-12(14(20)16(22)15(13)21)18(25)24-9-6-2-4-7-3-1-5-8(10(7)9)23-17(11)24/h1-6H

InChI Key

OHTFRFYHAZBZIK-UHFFFAOYSA-N

Smiles

Brc1c2C(=O)n3c(nc4cccc5cccc3c45)c2c(Br)c(Br)c1Br

InChI

InChI=1S/C18H6Br4N2O/c19-13-11-12(14(20)16(22)15(13)21)18(25)24-9-6-2-4-7-3-1-5-8(10(7)9)23-17(11)24/h1-6H

Property Name	Value
Molecular Formula	C18H6Br4N2O1
Molecular Weight	581.72
AlogP	6.94
Hydrogen Bond Acceptor	2.0
Polar Surface Area	32.67
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C18H6Br4N2O1

Molecular Weight

581.72

AlogP

6.94

Hydrogen Bond Acceptor

2.0

Polar Surface Area

32.67

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	26011-65-4
NORMAN SUSDAT
FDA SRS	Z05BUK8XSQ
PubChem	117706
ChemSpider	105186.0

Resources

Reference

CAS NUMBER

26011-65-4

NORMAN SUSDAT

FDA SRS

Z05BUK8XSQ

PubChem

117706

ChemSpider

105186.0

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

8,9,10,11-TETRABROMO-12H-PHTHALOPERIN-12-ONE

Structure

Physicochemical Descriptors

Cross References