EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8AVI1WDC2J
EPA CompTox	DTXSID7068506

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8AVI1WDC2J

EPA CompTox

DTXSID7068506


InChI Key	FZGLNDYBTGMDDR-UHFFFAOYSA-N
Smiles	Brc1c(Br)c(Br)c(C(=O)OCC=C)c(C(=O)OCC=C)c1Br
InChI	InChI=1S/C14H10Br4O4/c1-3-5-21-13(19)7-8(14(20)22-6-4-2)10(16)12(18)11(17)9(7)15/h3-4H,1-2,5-6H2

InChI Key

FZGLNDYBTGMDDR-UHFFFAOYSA-N

Smiles

Brc1c(Br)c(Br)c(C(=O)OCC=C)c(C(=O)OCC=C)c1Br

InChI

InChI=1S/C14H10Br4O4/c1-3-5-21-13(19)7-8(14(20)22-6-4-2)10(16)12(18)11(17)9(7)15/h3-4H,1-2,5-6H2

Property Name	Value
Molecular Formula	C14H10Br4O4
Molecular Weight	557.73
AlogP	5.42
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	6.0
Polar Surface Area	52.6
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C14H10Br4O4

Molecular Weight

557.73

AlogP

5.42

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

6.0

Polar Surface Area

52.6

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	49693-09-6
NORMAN SUSDAT
FDA SRS	8AVI1WDC2J
PubChem	92328
ChemSpider	83354.0

Resources

Reference

CAS NUMBER

49693-09-6

NORMAN SUSDAT

FDA SRS

8AVI1WDC2J

PubChem

92328

ChemSpider

83354.0

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

1,2-BENZENEDICARBOXYLIC ACID, 3,4,5,6-TETRABROMO-, DI-2-PROPENYL ESTER

Structure

Physicochemical Descriptors

Cross References