EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID0069418

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID0069418


InChI Key	XQJAONCBMFGBCC-UHFFFAOYSA-N
Smiles	Oc1c(nc2ccccc2c1)C1C(=O)c2cc3c(cc2C1=O)c(Br)c(Br)c(Br)c3Br
InChI	InChI=1S/C22H9Br4NO3/c23-16-9-6-11-12(7-10(9)17(24)19(26)18(16)25)22(30)15(21(11)29)20-14(28)5-8-3-1-2-4-13(8)27-20/h1-7,15,28H

InChI Key

XQJAONCBMFGBCC-UHFFFAOYSA-N

Smiles

Oc1c(nc2ccccc2c1)C1C(=O)c2cc3c(cc2C1=O)c(Br)c(Br)c(Br)c3Br

InChI

InChI=1S/C22H9Br4NO3/c23-16-9-6-11-12(7-10(9)17(24)19(26)18(16)25)22(30)15(21(11)29)20-14(28)5-8-3-1-2-4-13(8)27-20/h1-7,15,28H

Property Name	Value
Molecular Formula	C22H9Br4N1O3
Molecular Weight	650.73
AlogP	7.31
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	67.26
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C22H9Br4N1O3

Molecular Weight

650.73

AlogP

7.31

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

67.26

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	60644-91-9
NORMAN SUSDAT
PubChem	108986
ChemSpider	98009.0

Resources

Reference

CAS NUMBER

60644-91-9

NORMAN SUSDAT

PubChem

108986

ChemSpider

98009.0

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

1H-BENZ[F]INDENE-1,3(2H)-DIONE, 5,6,7,8-TETRABROMO-2-(3-HYDROXY-2-QUINOLINYL)-

Structure

Physicochemical Descriptors

Cross References