EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7DX9QRY7DP
EPA CompTox	DTXSID40210929

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7DX9QRY7DP

EPA CompTox

DTXSID40210929


InChI Key	KRVGXFREOJHJAX-UHFFFAOYSA-N
Smiles	Cc1ccc(cc1)C(=O)CBr
InChI	InChI=1S/C9H9BrO/c1-7-2-4-8(5-3-7)9(11)6-10/h2-5H,6H2,1H3

InChI Key

KRVGXFREOJHJAX-UHFFFAOYSA-N

Smiles

Cc1ccc(cc1)C(=O)CBr

InChI

InChI=1S/C9H9BrO/c1-7-2-4-8(5-3-7)9(11)6-10/h2-5H,6H2,1H3

Property Name	Value
Molecular Formula	C9H9Br1O1
Molecular Weight	211.98
AlogP	2.57
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	17.07
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C9H9Br1O1

Molecular Weight

211.98

AlogP

2.57

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

17.07

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	619-41-0
NORMAN SUSDAT
FDA SRS	7DX9QRY7DP
PubChem	69272
ChemSpider	62483.0

Resources

Reference

CAS NUMBER

619-41-0

NORMAN SUSDAT

FDA SRS

7DX9QRY7DP

PubChem

69272

ChemSpider

62483.0

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-4'-METHYLACETOPHENONE

Structure

Physicochemical Descriptors

Cross References