EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90940249

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90940249


InChI Key	PPNZFWQOMJVVJT-UHFFFAOYSA-N
Smiles	O=C(C=1OC2=C(C=C(Br)C=C2CC)C1)C
InChI	InChI=1/C12H11BrO2/c1-3-8-4-10(13)5-9-6-11(7(2)14)15-12(8)9/h4-6H,3H2,1-2H3

InChI Key

PPNZFWQOMJVVJT-UHFFFAOYSA-N

Smiles

O=C(C=1OC2=C(C=C(Br)C=C2CC)C1)C

InChI

InChI=1/C12H11BrO2/c1-3-8-4-10(13)5-9-6-11(7(2)14)15-12(8)9/h4-6H,3H2,1-2H3

Property Name	Value
Molecular Formula	C12H11BrO2
Molecular Weight	265.99
AlogP	3.96
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	30.21
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C12H11BrO2

Molecular Weight

265.99

AlogP

3.96

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

30.21

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	18775-39-8
NORMAN SUSDAT
PubChem	87785

Resources

Reference

CAS NUMBER

18775-39-8

NORMAN SUSDAT

PubChem

87785

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-(5-BROMO-7-ETHYL-2-BENZOFURYL)ETHAN-1-ONE

Structure

Physicochemical Descriptors

Cross References