EcoDrugPlus


Synonyms	ET-394 NSC-20526 Temasept iv Tribromsalan Tuasol 100 WR-34912
Status
Molecule Category	Free-form
UNII	6MCE3VTF0O
EPA CompTox	DTXSID4026181


InChI Key	KVSKGMLNBAPGKH-UHFFFAOYSA-N
Smiles	O=C(Nc1ccc(Br)cc1)c1cc(Br)cc(Br)c1O
InChI	InChI=1S/C13H8Br3NO2/c14-7-1-3-9(4-2-7)17-13(19)10-5-8(15)6-11(16)12(10)18/h1-6,18H,(H,17,19)

Property Name	Value
Molecular Formula	C13H8Br3NO2
Molecular Weight	449.92
AlogP	4.93
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	49.33
Molecular species	ACID
Aromatic Rings	2.0
Heavy Atoms	19.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Actinomyces viscosus	-	-	-	-	53
Streptococcus mutans	-	-	-	-	46

Resources	Reference
ChEBI	127105
ChEMBL	CHEMBL24944
FDA SRS	6MCE3VTF0O
PubChem	14868
SureChEMBL	SCHEMBL121315
ZINC	ZINC000000538492

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

TRIBROMSALAN

Structure

Physicochemical Descriptors

Pharmacology

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