EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID3072115

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID3072115


InChI Key	FXYCRHTTXGCOSV-UHFFFAOYSA-N
Smiles	Oc1c(Br)c2c(cccc2Br)nc1C1C(=O)c2ccccc2C1=O
InChI	InChI=1S/C18H9Br2NO3/c19-10-6-3-7-11-12(10)14(20)18(24)15(21-11)13-16(22)8-4-1-2-5-9(8)17(13)23/h1-7,13,24H

InChI Key

FXYCRHTTXGCOSV-UHFFFAOYSA-N

Smiles

Oc1c(Br)c2c(cccc2Br)nc1C1C(=O)c2ccccc2C1=O

InChI

InChI=1S/C18H9Br2NO3/c19-10-6-3-7-11-12(10)14(20)18(24)15(21-11)13-16(22)8-4-1-2-5-9(8)17(13)23/h1-7,13,24H

Property Name	Value
Molecular Formula	C18H9Br2N1O3
Molecular Weight	444.89
AlogP	4.63
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	67.26
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C18H9Br2N1O3

Molecular Weight

444.89

AlogP

4.63

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

67.26

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	70701-76-7
NORMAN SUSDAT
PubChem	116818
ChemSpider	104421.0

Resources

Reference

CAS NUMBER

70701-76-7

NORMAN SUSDAT

PubChem

116818

ChemSpider

104421.0

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-INDENE-1,3(2H)-DIONE, 2-(AR,4-DIBROMO-3-HYDROXY-2(1H)-QUINOLINYLIDENE)-

Structure

Physicochemical Descriptors

Cross References