EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	BCK7C47C7K
EPA CompTox	DTXSID60210289

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

BCK7C47C7K

EPA CompTox

DTXSID60210289


InChI Key	AYNCRQOBEAHNTP-UHFFFAOYSA-N
Smiles	Oc1c(cc(Cl)cc1Br)C(=O)Nc1ccc(Br)cc1
InChI	InChI=1S/C13H8Br2ClNO2/c14-7-1-3-9(4-2-7)17-13(19)10-5-8(16)6-11(15)12(10)18/h1-6,18H,(H,17,19)

InChI Key

AYNCRQOBEAHNTP-UHFFFAOYSA-N

Smiles

Oc1c(cc(Cl)cc1Br)C(=O)Nc1ccc(Br)cc1

InChI

InChI=1S/C13H8Br2ClNO2/c14-7-1-3-9(4-2-7)17-13(19)10-5-8(16)6-11(15)12(10)18/h1-6,18H,(H,17,19)

Property Name	Value
Molecular Formula	C13H8Br2Cl1N1O2
Molecular Weight	402.86
AlogP	4.82
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	49.33
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C13H8Br2Cl1N1O2

Molecular Weight

402.86

AlogP

4.82

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

49.33

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	6137-45-7
NORMAN SUSDAT
FDA SRS	BCK7C47C7K
PubChem	80227
ChemSpider	72471.0

Resources

Reference

CAS NUMBER

6137-45-7

NORMAN SUSDAT

FDA SRS

BCK7C47C7K

PubChem

80227

ChemSpider

72471.0

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-BROMO-N-(4-BROMOPHENYL)-5-CHLOROSALICYLAMIDE

Structure

Physicochemical Descriptors

Cross References