EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2SUG1ZB17N
EPA CompTox	DTXSID7044891

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2SUG1ZB17N

EPA CompTox

DTXSID7044891


InChI Key	PTWYQANXSNMUTI-UHFFFAOYSA-N
Smiles	Brc1cc2C(=O)C(Nc2c(Br)c1)=C1Nc2c(cc(Br)cc2Br)C1=O
InChI	InChI=1S/C16H6Br4N2O2/c17-5-1-7-11(9(19)3-5)21-13(15(7)23)14-16(24)8-2-6(18)4-10(20)12(8)22-14/h1-4,21-22H

InChI Key

PTWYQANXSNMUTI-UHFFFAOYSA-N

Smiles

Brc1cc2C(=O)C(Nc2c(Br)c1)=C1Nc2c(cc(Br)cc2Br)C1=O

InChI

InChI=1S/C16H6Br4N2O2/c17-5-1-7-11(9(19)3-5)21-13(15(7)23)14-16(24)8-2-6(18)4-10(20)12(8)22-14/h1-4,21-22H

Property Name	Value
Molecular Formula	C16H6Br4N2O2
Molecular Weight	573.72
AlogP	5.86
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Polar Surface Area	58.2
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C16H6Br4N2O2

Molecular Weight

573.72

AlogP

5.86

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Polar Surface Area

58.2

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	2475-31-2
NORMAN SUSDAT
FDA SRS	2SUG1ZB17N
PubChem	6811104
ChemSpider	4514364.0

Resources

Reference

CAS NUMBER

2475-31-2

NORMAN SUSDAT

FDA SRS

2SUG1ZB17N

PubChem

6811104

ChemSpider

4514364.0

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

VAT BLUE 4B

Structure

Physicochemical Descriptors

Cross References