EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	GMJ3274102
EPA CompTox	DTXSID10186283

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

GMJ3274102

EPA CompTox

DTXSID10186283


InChI Key	IOYHGBZPUZBUTJ-UHFFFAOYSA-N
Smiles	CCOc1c(OCCBr)cccc1
InChI	InChI=1S/C10H13BrO2/c1-2-12-9-5-3-4-6-10(9)13-8-7-11/h3-6H,2,7-8H2,1H3

InChI Key

IOYHGBZPUZBUTJ-UHFFFAOYSA-N

Smiles

CCOc1c(OCCBr)cccc1

InChI

InChI=1S/C10H13BrO2/c1-2-12-9-5-3-4-6-10(9)13-8-7-11/h3-6H,2,7-8H2,1H3

Property Name	Value
Molecular Formula	C10H13Br1O2
Molecular Weight	244.01
AlogP	2.86
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	18.46
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C10H13Br1O2

Molecular Weight

244.01

AlogP

2.86

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

18.46

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	3259-03-8
NORMAN SUSDAT
FDA SRS	GMJ3274102
PubChem	7010183
ChemSpider	5373759.0

Resources

Reference

CAS NUMBER

3259-03-8

NORMAN SUSDAT

FDA SRS

GMJ3274102

PubChem

7010183

ChemSpider

5373759.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

1-(2-BROMOETHOXY)-2-ETHOXYBENZENE

Structure

Physicochemical Descriptors

Cross References