EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70407986

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70407986


InChI Key	YDIPSMGGPVMCHP-UHFFFAOYSA-N
Smiles	Brc1cccc(OC2CCCCO2)c1
InChI	InChI=1S/C11H13BrO2/c12-9-4-3-5-10(8-9)14-11-6-1-2-7-13-11/h3-5,8,11H,1-2,6-7H2

InChI Key

YDIPSMGGPVMCHP-UHFFFAOYSA-N

Smiles

Brc1cccc(OC2CCCCO2)c1

InChI

InChI=1S/C11H13BrO2/c12-9-4-3-5-10(8-9)14-11-6-1-2-7-13-11/h3-5,8,11H,1-2,6-7H2

Property Name	Value
Molecular Formula	C11H13Br1O2
Molecular Weight	256.01
AlogP	3.35
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	18.46
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C11H13Br1O2

Molecular Weight

256.01

AlogP

3.35

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

18.46

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	57999-49-2
NORMAN SUSDAT
PubChem	5067264
ChemSpider	4244148.0

Resources

Reference

CAS NUMBER

57999-49-2

NORMAN SUSDAT

PubChem

5067264

ChemSpider

4244148.0

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

2-(3-BROMOPHENOXY)TETRAHYDRO-2H-PYRAN

Structure

Physicochemical Descriptors

Cross References