EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70192683

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70192683


InChI Key	DIJZCMNVRFTVBB-UHFFFAOYSA-N
Smiles	OCc1c(Br)c(Br)c(CO)c(Br)c1Br
InChI	InChI=1S/C8H6Br4O2/c9-5-3(1-13)6(10)8(12)4(2-14)7(5)11/h13-14H,1-2H2

InChI Key

DIJZCMNVRFTVBB-UHFFFAOYSA-N

Smiles

OCc1c(Br)c(Br)c(CO)c(Br)c1Br

InChI

InChI=1S/C8H6Br4O2/c9-5-3(1-13)6(10)8(12)4(2-14)7(5)11/h13-14H,1-2H2

Property Name	Value
Molecular Formula	C8H6Br4O2
Molecular Weight	449.71
AlogP	3.72
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	40.46
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C8H6Br4O2

Molecular Weight

449.71

AlogP

3.72

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

40.46

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	39568-91-7
NORMAN SUSDAT
PubChem	991590
ChemSpider	858836.0

Resources

Reference

CAS NUMBER

39568-91-7

NORMAN SUSDAT

PubChem

991590

ChemSpider

858836.0

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

2,3,5,6-TETRABROMO-P-XYLENE-ALPHA,ALPHA'-DIOL

Structure

Physicochemical Descriptors

Cross References