EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	E62SXG28TU
EPA CompTox	DTXSID00172993

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

E62SXG28TU

EPA CompTox

DTXSID00172993


InChI Key	GFZOJLIHCWKKPR-UHFFFAOYSA-N
Smiles	BrCC(=O)c1cc(OCc2ccccc2)ccc1
InChI	InChI=1S/C15H13BrO2/c16-10-15(17)13-7-4-8-14(9-13)18-11-12-5-2-1-3-6-12/h1-9H,10-11H2

InChI Key

GFZOJLIHCWKKPR-UHFFFAOYSA-N

Smiles

BrCC(=O)c1cc(OCc2ccccc2)ccc1

InChI

InChI=1S/C15H13BrO2/c16-10-15(17)13-7-4-8-14(9-13)18-11-12-5-2-1-3-6-12/h1-9H,10-11H2

Property Name	Value
Molecular Formula	C15H13Br1O2
Molecular Weight	304.01
AlogP	3.84
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	26.3
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C15H13Br1O2

Molecular Weight

304.01

AlogP

3.84

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

26.3

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	19381-40-9
NORMAN SUSDAT
FDA SRS	E62SXG28TU
PubChem	88031
ChemSpider	79285.0

Resources

Reference

CAS NUMBER

19381-40-9

NORMAN SUSDAT

FDA SRS

E62SXG28TU

PubChem

88031

ChemSpider

79285.0

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

2-BROMO-1-(3-(PHENYLMETHOXY)PHENYL)ETHAN-1-ONE

Structure

Physicochemical Descriptors

Cross References