EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4G5X3SH435
EPA CompTox	DTXSID40162656

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4G5X3SH435

EPA CompTox

DTXSID40162656


InChI Key	OXHPTABOQVHKLN-UHFFFAOYSA-N
Smiles	COc1ccc(CCBr)cc1
InChI	InChI=1S/C9H11BrO/c1-11-9-4-2-8(3-5-9)6-7-10/h2-5H,6-7H2,1H3

InChI Key

OXHPTABOQVHKLN-UHFFFAOYSA-N

Smiles

COc1ccc(CCBr)cc1

InChI

InChI=1S/C9H11BrO/c1-11-9-4-2-8(3-5-9)6-7-10/h2-5H,6-7H2,1H3

Property Name	Value
Molecular Formula	C9H11Br1O1
Molecular Weight	214.0
AlogP	2.63
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	9.23
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C9H11Br1O1

Molecular Weight

214.0

AlogP

2.63

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

9.23

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	14425-64-0
NORMAN SUSDAT
FDA SRS	4G5X3SH435
PubChem	84427
ChemSpider	76158.0

Resources

Reference

CAS NUMBER

14425-64-0

NORMAN SUSDAT

FDA SRS

4G5X3SH435

PubChem

84427

ChemSpider

76158.0

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-(2-BROMOETHYL)-4-METHOXYBENZENE

Structure

Physicochemical Descriptors

Cross References