EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	DC65E934SM
EPA CompTox	DTXSID80209074

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

DC65E934SM

EPA CompTox

DTXSID80209074


InChI Key	GHEGAIKOMWURQJ-UHFFFAOYSA-N
Smiles	Brc1ccc(cc1)c1ccc(cc1)C(=O)Cc1ccccc1
InChI	InChI=1S/C20H15BrO/c21-19-12-10-17(11-13-19)16-6-8-18(9-7-16)20(22)14-15-4-2-1-3-5-15/h1-13H,14H2

InChI Key

GHEGAIKOMWURQJ-UHFFFAOYSA-N

Smiles

Brc1ccc(cc1)c1ccc(cc1)C(=O)Cc1ccccc1

InChI

InChI=1S/C20H15BrO/c21-19-12-10-17(11-13-19)16-6-8-18(9-7-16)20(22)14-15-4-2-1-3-5-15/h1-13H,14H2

Property Name	Value
Molecular Formula	C20H15Br1O1
Molecular Weight	350.03
AlogP	5.54
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	17.07
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C20H15Br1O1

Molecular Weight

350.03

AlogP

5.54

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

17.07

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	60312-95-0
NORMAN SUSDAT
FDA SRS	DC65E934SM
PubChem	108920
ChemSpider	97950.0

Resources

Reference

CAS NUMBER

60312-95-0

NORMAN SUSDAT

FDA SRS

DC65E934SM

PubChem

108920

ChemSpider

97950.0

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-(4'-BROMO(1,1'-BIPHENYL)-4-YL)-2-PHENYLETHAN-1-ONE

Structure

Physicochemical Descriptors

Cross References