EcoDrugPlus


Molecule Category	Salt-form
Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Molecule Category

Salt-form

Source

Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...


InChI Key	LUSFIVNKKCDFDG-UHFFFAOYSA-N
Smiles	Br.Oc1cc(O)c2C(Cc3ccc(Br)cc3)NCCc2c1
InChI	InChI=1S/C16H16BrNO2.BrH/c17-12-3-1-10(2-4-12)7-14-16-11(5-6-18-14)8-13(19)9-15(16)20;/h1-4,8-9,14,18-20H,5-7H2;1H

InChI Key

LUSFIVNKKCDFDG-UHFFFAOYSA-N

Smiles

Br.Oc1cc(O)c2C(Cc3ccc(Br)cc3)NCCc2c1

InChI

InChI=1S/C16H16BrNO2.BrH/c17-12-3-1-10(2-4-12)7-14-16-11(5-6-18-14)8-13(19)9-15(16)20;/h1-4,8-9,14,18-20H,5-7H2;1H

Property Name	Value
Molecular Formula	C16H17Br2NO2
Molecular Weight	415.12
AlogP	3.64
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	52.48
Molecular species	BASE
Aromatic Rings	2.0
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C16H17Br2NO2

Molecular Weight

415.12

AlogP

3.64

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

52.48

Molecular species

BASE

Aromatic Rings

2.0

Heavy Atoms

20.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Rattus norvegicus	12610-23900	-	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Rattus norvegicus

12610-23900

Resources	Reference
ChEMBL	CHEMBL2235485
PubChem	76322506

Resources

Reference

ChEMBL

CHEMBL2235485

PubChem

76322506

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

1-(4-BROMOBENZYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-6,8-DIOL HYDROBROMIDE

Structure

Physicochemical Descriptors

Pharmacology

Cross References