EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	R013X1Y292
EPA CompTox	DTXSID60477017

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

R013X1Y292

EPA CompTox

DTXSID60477017


InChI Key	TVZAPPGLBLTACB-UHFFFAOYSA-N
Smiles	BrC1=CC(Br)=C(OC2=CC=CC=C2)C(Br)=C1
InChI	InChI=1S/C12H7Br3O/c13-8-6-10(14)12(11(15)7-8)16-9-4-2-1-3-5-9/h1-7H

InChI Key

TVZAPPGLBLTACB-UHFFFAOYSA-N

Smiles

BrC1=CC(Br)=C(OC2=CC=CC=C2)C(Br)=C1

InChI

InChI=1S/C12H7Br3O/c13-8-6-10(14)12(11(15)7-8)16-9-4-2-1-3-5-9/h1-7H

Property Name	Value
Molecular Formula	C12H7Br3O
Molecular Weight	403.8
AlogP	5.77
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	9.23
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C12H7Br3O

Molecular Weight

403.8

AlogP

5.77

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

9.23

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	155999-95-4
NORMAN SUSDAT
FDA SRS	R013X1Y292

Resources

Reference

CAS NUMBER

155999-95-4

NORMAN SUSDAT

FDA SRS

R013X1Y292

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...

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Last update: Monday, 3 November 2025

2,4,6-TRIBROMODIPHENYL ETHER

Structure

Physicochemical Descriptors

Cross References