EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	QLX65WF5CB
EPA CompTox	DTXSID90206574

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

QLX65WF5CB

EPA CompTox

DTXSID90206574


InChI Key	FHTRYIHBMTYTQT-UHFFFAOYSA-N
Smiles	Oc1c(Cc2c(O)c(Br)cc(Br)c2)cc(Br)cc1Br
InChI	InChI=1S/C13H8Br4O2/c14-8-2-6(12(18)10(16)4-8)1-7-3-9(15)5-11(17)13(7)19/h2-5,18-19H,1H2

InChI Key

FHTRYIHBMTYTQT-UHFFFAOYSA-N

Smiles

Oc1c(Cc2c(O)c(Br)cc(Br)c2)cc(Br)cc1Br

InChI

InChI=1S/C13H8Br4O2/c14-8-2-6(12(18)10(16)4-8)1-7-3-9(15)5-11(17)13(7)19/h2-5,18-19H,1H2

Property Name	Value
Molecular Formula	C13H8Br4O2
Molecular Weight	511.73
AlogP	5.74
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	40.46
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C13H8Br4O2

Molecular Weight

511.73

AlogP

5.74

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

40.46

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	57863-93-1
NORMAN SUSDAT
FDA SRS	QLX65WF5CB
PubChem	93833
ChemSpider	84694.0

Resources

Reference

CAS NUMBER

57863-93-1

NORMAN SUSDAT

FDA SRS

QLX65WF5CB

PubChem

93833

ChemSpider

84694.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

2,2'-METHYLENEBIS(4,6-DIBROMOPHENOL)

Structure

Physicochemical Descriptors

Cross References