EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	N9900K2RBT
EPA CompTox	DTXSID1041500

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

N9900K2RBT

EPA CompTox

DTXSID1041500


InChI Key	CTFFKFYWSOSIAA-UHFFFAOYSA-N
Smiles	Oc1ccc(Br)cc1C(=O)Nc1ccc(Br)cc1
InChI	InChI=1S/C13H9Br2NO2/c14-8-1-4-10(5-2-8)16-13(18)11-7-9(15)3-6-12(11)17/h1-7,17H,(H,16,18)

InChI Key

CTFFKFYWSOSIAA-UHFFFAOYSA-N

Smiles

Oc1ccc(Br)cc1C(=O)Nc1ccc(Br)cc1

InChI

InChI=1S/C13H9Br2NO2/c14-8-1-4-10(5-2-8)16-13(18)11-7-9(15)3-6-12(11)17/h1-7,17H,(H,16,18)

Property Name	Value
Molecular Formula	C13H9Br2N1O2
Molecular Weight	368.9
AlogP	4.17
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	49.33
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C13H9Br2N1O2

Molecular Weight

368.9

AlogP

4.17

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

49.33

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	87-12-7
NORMAN SUSDAT
FDA SRS	N9900K2RBT
PubChem	14839
ChemSpider	14152.0

Resources

Reference

CAS NUMBER

87-12-7

NORMAN SUSDAT

FDA SRS

N9900K2RBT

PubChem

14839

ChemSpider

14152.0

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

4',5-DIBROMOSALICYLANILIDE

Structure

Physicochemical Descriptors

Cross References