EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00232824

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00232824


InChI Key	ATMWXSMLRHTKLA-UHFFFAOYSA-N
Smiles	Cc1c(OCC=C)c(Br)c(Br)c(Br)c1Br
InChI	InChI=1S/C10H8Br4O/c1-3-4-15-10-5(2)6(11)7(12)8(13)9(10)14/h3H,1,4H2,2H3

InChI Key

ATMWXSMLRHTKLA-UHFFFAOYSA-N

Smiles

Cc1c(OCC=C)c(Br)c(Br)c(Br)c1Br

InChI

InChI=1S/C10H8Br4O/c1-3-4-15-10-5(2)6(11)7(12)8(13)9(10)14/h3H,1,4H2,2H3

Property Name	Value
Molecular Formula	C10H8Br4O1
Molecular Weight	459.73
AlogP	5.61
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	9.23
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C10H8Br4O1

Molecular Weight

459.73

AlogP

5.61

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

9.23

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	83929-68-4
NORMAN SUSDAT
PubChem	3019499
ChemSpider	2286692.0

Resources

Reference

CAS NUMBER

83929-68-4

NORMAN SUSDAT

PubChem

3019499

ChemSpider

2286692.0

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

2-(ALLYLOXY)-3,4,5,6-TETRABROMOTOLUENE

Structure

Physicochemical Descriptors

Cross References