EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	XM0PVY4W34
EPA CompTox	DTXSID6073605

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

XM0PVY4W34

EPA CompTox

DTXSID6073605


InChI Key	HCSRVQXNLHZQNM-UHFFFAOYSA-N
Smiles	Brc1cc2oc3cc(Br)c(Br)cc3c2cc1Br
InChI	InChI=1S/C12H4Br4O/c13-7-1-5-6-2-8(14)10(16)4-12(6)17-11(5)3-9(7)15/h1-4H

InChI Key

HCSRVQXNLHZQNM-UHFFFAOYSA-N

Smiles

Brc1cc2oc3cc(Br)c(Br)cc3c2cc1Br

InChI

InChI=1S/C12H4Br4O/c13-7-1-5-6-2-8(14)10(16)4-12(6)17-11(5)3-9(7)15/h1-4H

Property Name	Value
Molecular Formula	C12H4Br4O1
Molecular Weight	479.7
AlogP	6.64
Hydrogen Bond Acceptor	1.0
Polar Surface Area	13.14
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C12H4Br4O1

Molecular Weight

479.7

AlogP

6.64

Hydrogen Bond Acceptor

1.0

Polar Surface Area

13.14

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	67733-57-7
NORMAN SUSDAT
FDA SRS	XM0PVY4W34
PubChem	49973
ChemSpider	45329.0

Resources

Reference

CAS NUMBER

67733-57-7

NORMAN SUSDAT

FDA SRS

XM0PVY4W34

PubChem

49973

ChemSpider

45329.0

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

2,3,7,8-TETRABROMODIBENZOFURAN

Structure

Physicochemical Descriptors

Cross References