EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	XK3DN73TTG
EPA CompTox	DTXSID40326276

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

XK3DN73TTG

EPA CompTox

DTXSID40326276


InChI Key	YLNWVMNMQPPHAY-UHFFFAOYSA-N
Smiles	Oc1c(Br)cc(Br)cc1C(=O)Nc1ccc(Br)cc1Br
InChI	InChI=1S/C13H7Br4NO2/c14-6-1-2-11(9(16)4-6)18-13(20)8-3-7(15)5-10(17)12(8)19/h1-5,19H,(H,18,20)

InChI Key

YLNWVMNMQPPHAY-UHFFFAOYSA-N

Smiles

Oc1c(Br)cc(Br)cc1C(=O)Nc1ccc(Br)cc1Br

InChI

InChI=1S/C13H7Br4NO2/c14-6-1-2-11(9(16)4-6)18-13(20)8-3-7(15)5-10(17)12(8)19/h1-5,19H,(H,18,20)

Property Name	Value
Molecular Formula	C13H7Br4N1O2
Molecular Weight	524.72
AlogP	6.08
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	52.82
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C13H7Br4N1O2

Molecular Weight

524.72

AlogP

6.08

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

52.82

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	4372-73-0
NORMAN SUSDAT
FDA SRS	XK3DN73TTG
PubChem	352400
ChemSpider	312897.0

Resources

Reference

CAS NUMBER

4372-73-0

NORMAN SUSDAT

FDA SRS

XK3DN73TTG

PubChem

352400

ChemSpider

312897.0

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, 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

3,5-DIBROMO-N-(2,4-DIBROMOPHENYL)-2-HYDROXYBENZAMIDE

Structure

Physicochemical Descriptors

Cross References