EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	MK7CU7QW5H
EPA CompTox	DTXSID3062861

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

MK7CU7QW5H

EPA CompTox

DTXSID3062861


InChI Key	LHKFFORGJVELPC-UHFFFAOYSA-N
Smiles	BrCc1c(CBr)nc2ccccc2n1
InChI	InChI=1S/C10H8Br2N2/c11-5-9-10(6-12)14-8-4-2-1-3-7(8)13-9/h1-4H,5-6H2

InChI Key

LHKFFORGJVELPC-UHFFFAOYSA-N

Smiles

BrCc1c(CBr)nc2ccccc2n1

InChI

InChI=1S/C10H8Br2N2/c11-5-9-10(6-12)14-8-4-2-1-3-7(8)13-9/h1-4H,5-6H2

Property Name	Value
Molecular Formula	C10H8Br2N2
Molecular Weight	313.91
AlogP	3.42
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	25.78
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C10H8Br2N2

Molecular Weight

313.91

AlogP

3.42

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

25.78

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	3138-86-1
NORMAN SUSDAT
FDA SRS	MK7CU7QW5H
PubChem	18449
ChemSpider	17425.0

Resources

Reference

CAS NUMBER

3138-86-1

NORMAN SUSDAT

FDA SRS

MK7CU7QW5H

PubChem

18449

ChemSpider

17425.0

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

QUINOXALINE, 2,3-BIS(BROMOMETHYL)-

Structure

Physicochemical Descriptors

Cross References