EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10865889

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10865889


InChI Key	XRQKNNNAKHZPSP-UHFFFAOYSA-N
Smiles	COc1c(Br)cc(cc1Br)C(C)(C)c1cc(Br)c(OC)c(Br)c1
InChI	InChI=1S/C17H16Br4O2/c1-17(2,9-5-11(18)15(22-3)12(19)6-9)10-7-13(20)16(23-4)14(21)8-10/h5-8H,1-4H3

InChI Key

XRQKNNNAKHZPSP-UHFFFAOYSA-N

Smiles

COc1c(Br)cc(cc1Br)C(C)(C)c1cc(Br)c(OC)c(Br)c1

InChI

InChI=1S/C17H16Br4O2/c1-17(2,9-5-11(18)15(22-3)12(19)6-9)10-7-13(20)16(23-4)14(21)8-10/h5-8H,1-4H3

Property Name	Value
Molecular Formula	C17H16Br4O2
Molecular Weight	567.79
AlogP	7.08
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	18.46
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C17H16Br4O2

Molecular Weight

567.79

AlogP

7.08

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

18.46

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	37853-61-5
NORMAN SUSDAT
PubChem	37841
ChemSpider	34698.0

Resources

Reference

CAS NUMBER

37853-61-5

NORMAN SUSDAT

PubChem

37841

ChemSpider

34698.0

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

TETRABROMOBISPHENOL A DIMETHYL ETHER

Structure

Physicochemical Descriptors

Cross References