EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40233552

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40233552


InChI Key	ROPYBUNRWPMKDV-UHFFFAOYSA-N
Smiles	Oc1c(Br)c2c(ccc(Br)c2Br)nc1C1C(=O)c2ccccc2C1=O
InChI	InChI=1S/C18H8Br3NO3/c19-9-5-6-10-11(13(9)20)14(21)18(25)15(22-10)12-16(23)7-3-1-2-4-8(7)17(12)24/h1-6,12,25H

InChI Key

ROPYBUNRWPMKDV-UHFFFAOYSA-N

Smiles

Oc1c(Br)c2c(ccc(Br)c2Br)nc1C1C(=O)c2ccccc2C1=O

InChI

InChI=1S/C18H8Br3NO3/c19-9-5-6-10-11(13(9)20)14(21)18(25)15(22-10)12-16(23)7-3-1-2-4-8(7)17(12)24/h1-6,12,25H

Property Name	Value
Molecular Formula	C18H8Br3N1O3
Molecular Weight	522.81
AlogP	5.39
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	67.26
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C18H8Br3N1O3

Molecular Weight

522.81

AlogP

5.39

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

67.26

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	84560-06-5
NORMAN SUSDAT
PubChem	56842633
ChemSpider	57460905.0

Resources

Reference

CAS NUMBER

84560-06-5

NORMAN SUSDAT

PubChem

56842633

ChemSpider

57460905.0

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

2-(4,,-TRIBROMO-3-HYDROXYQUINOLIN-2-YL)-1H-INDENE-1,3(2H)-DIONE

Structure

Physicochemical Descriptors

Cross References