EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	B8WH676DPH
EPA CompTox	DTXSID60183126

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

B8WH676DPH

EPA CompTox

DTXSID60183126


InChI Key	JIQMOQSQAVBFLO-UHFFFAOYSA-N
Smiles	BrCC(=O)c1cc(OCc2ccccc2)cc(OCc2ccccc2)c1
InChI	InChI=1S/C22H19BrO3/c23-14-22(24)19-11-20(25-15-17-7-3-1-4-8-17)13-21(12-19)26-16-18-9-5-2-6-10-18/h1-13H,14-16H2

InChI Key

JIQMOQSQAVBFLO-UHFFFAOYSA-N

Smiles

BrCC(=O)c1cc(OCc2ccccc2)cc(OCc2ccccc2)c1

InChI

InChI=1S/C22H19BrO3/c23-14-22(24)19-11-20(25-15-17-7-3-1-4-8-17)13-21(12-19)26-16-18-9-5-2-6-10-18/h1-13H,14-16H2

Property Name	Value
Molecular Formula	C22H19Br1O3
Molecular Weight	410.05
AlogP	5.42
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	8.0
Polar Surface Area	35.53
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C22H19Br1O3

Molecular Weight

410.05

AlogP

5.42

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

8.0

Polar Surface Area

35.53

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	28924-18-7
NORMAN SUSDAT
FDA SRS	B8WH676DPH
PubChem	120097
ChemSpider	107214.0

Resources

Reference

CAS NUMBER

28924-18-7

NORMAN SUSDAT

FDA SRS

B8WH676DPH

PubChem

120097

ChemSpider

107214.0

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-(3,5-BIS(PHENYLMETHOXY)PHENYL)-2-BROMOETHAN-1-ONE

Structure

Physicochemical Descriptors

Cross References