EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	MGD3GNJ239
EPA CompTox	DTXSID70176726

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

MGD3GNJ239

EPA CompTox

DTXSID70176726


InChI Key	BHQKJGRWIRTURN-UHFFFAOYSA-N
Smiles	CC(=O)N1CCCc2c1ccc(Br)c2
InChI	InChI=1S/C11H12BrNO/c1-8(14)13-6-2-3-9-7-10(12)4-5-11(9)13/h4-5,7H,2-3,6H2,1H3

InChI Key

BHQKJGRWIRTURN-UHFFFAOYSA-N

Smiles

CC(=O)N1CCCc2c1ccc(Br)c2

InChI

InChI=1S/C11H12BrNO/c1-8(14)13-6-2-3-9-7-10(12)4-5-11(9)13/h4-5,7H,2-3,6H2,1H3

Property Name	Value
Molecular Formula	C11H12Br1N1O1
Molecular Weight	253.01
AlogP	2.75
Hydrogen Bond Acceptor	1.0
Polar Surface Area	20.31
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C11H12Br1N1O1

Molecular Weight

253.01

AlogP

2.75

Hydrogen Bond Acceptor

1.0

Polar Surface Area

20.31

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	22190-40-5
NORMAN SUSDAT
FDA SRS	MGD3GNJ239
PubChem	89622
ChemSpider	80889.0

Resources

Reference

CAS NUMBER

22190-40-5

NORMAN SUSDAT

FDA SRS

MGD3GNJ239

PubChem

89622

ChemSpider

80889.0

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

1-ACETYL-6-BROMO-1,2,3,4-TETRAHYDROQUINOLINE

Structure

Physicochemical Descriptors

Cross References