EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID5052705

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID5052705


InChI Key	QXWYPAKUEHGJSG-UHFFFAOYSA-N
Smiles	BrCC(Br)COc1c(Br)cc(Br)cc1Br
InChI	InChI=1S/C9H7Br5O/c10-3-6(12)4-15-9-7(13)1-5(11)2-8(9)14/h1-2,6H,3-4H2

InChI Key

QXWYPAKUEHGJSG-UHFFFAOYSA-N

Smiles

BrCC(Br)COc1c(Br)cc(Br)cc1Br

InChI

InChI=1S/C9H7Br5O/c10-3-6(12)4-15-9-7(13)1-5(11)2-8(9)14/h1-2,6H,3-4H2

Property Name	Value
Molecular Formula	C9H7Br5O1
Molecular Weight	525.64
AlogP	5.51
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	9.23
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C9H7Br5O1

Molecular Weight

525.64

AlogP

5.51

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

9.23

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	35109-60-5
NORMAN SUSDAT
PubChem	118216
ChemSpider	105648.0

Resources

Reference

CAS NUMBER

35109-60-5

NORMAN SUSDAT

PubChem

118216

ChemSpider

105648.0

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, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

1,3,5-TRIBROMO-2-(2,3-DIBROMOPROPOXY)BENZENE

Structure

Physicochemical Descriptors

Cross References