EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	QQJ36D8DW2
EPA CompTox	DTXSID70214278

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

QQJ36D8DW2

EPA CompTox

DTXSID70214278


InChI Key	WETZVVQTMWRYHU-UHFFFAOYSA-N
Smiles	Nc1c(Br)c(Br)c(N)c2c1C(=O)c1c(cccc1)C2=O
InChI	InChI=1S/C14H8Br2N2O2/c15-9-10(16)12(18)8-7(11(9)17)13(19)5-3-1-2-4-6(5)14(8)20/h1-4H,17-18H2

InChI Key

WETZVVQTMWRYHU-UHFFFAOYSA-N

Smiles

Nc1c(Br)c(Br)c(N)c2c1C(=O)c1c(cccc1)C2=O

InChI

InChI=1S/C14H8Br2N2O2/c15-9-10(16)12(18)8-7(11(9)17)13(19)5-3-1-2-4-6(5)14(8)20/h1-4H,17-18H2

Property Name	Value
Molecular Formula	C14H8Br2N2O2
Molecular Weight	393.9
AlogP	3.15
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Polar Surface Area	86.18
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C14H8Br2N2O2

Molecular Weight

393.9

AlogP

3.15

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Polar Surface Area

86.18

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	6409-15-0
NORMAN SUSDAT
FDA SRS	QQJ36D8DW2
PubChem	80848
ChemSpider	72989.0

Resources

Reference

CAS NUMBER

6409-15-0

NORMAN SUSDAT

FDA SRS

QQJ36D8DW2

PubChem

80848

ChemSpider

72989.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

1,4-DIAMINO-2,3-DIBROMOANTHRAQUINONE

Structure

Physicochemical Descriptors

Cross References