EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID30573656

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID30573656


InChI Key	GYYJNXRFVBJOEW-UHFFFAOYSA-N
Smiles	Brc1c(Br)c(Br)c(COCc2c(Br)c(Br)c(Br)c(Br)c2Br)c(Br)c1Br
InChI	InChI=1S/C14H4Br10O/c15-5-3(6(16)10(20)13(23)9(5)19)1-25-2-4-7(17)11(21)14(24)12(22)8(4)18/h1-2H2

InChI Key

GYYJNXRFVBJOEW-UHFFFAOYSA-N

Smiles

Brc1c(Br)c(Br)c(COCc2c(Br)c(Br)c(Br)c(Br)c2Br)c(Br)c1Br

InChI

InChI=1S/C14H4Br10O/c15-5-3(6(16)10(20)13(23)9(5)19)1-25-2-4-7(17)11(21)14(24)12(22)8(4)18/h1-2H2

Property Name	Value
Molecular Formula	C14H4Br10O1
Molecular Weight	977.21
AlogP	11.03
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	9.23
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C14H4Br10O1

Molecular Weight

977.21

AlogP

11.03

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

9.23

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	497107-13-8
NORMAN SUSDAT
PubChem	15525539
ChemSpider	28592497.0

Resources

Reference

CAS NUMBER

497107-13-8

NORMAN SUSDAT

PubChem

15525539

ChemSpider

28592497.0

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

1,1'-[OXYBIS(METHYLENE)]BIS(PENTABROMOBENZENE)

Structure

Physicochemical Descriptors

Cross References