EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	HK2V9XY4RX
EPA CompTox	DTXSID40178878

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

HK2V9XY4RX

EPA CompTox

DTXSID40178878


InChI Key	XCLLPJSXFBJCSX-UHFFFAOYSA-N
Smiles	COc1c(cccc1)C1(CBr)OCCO1
InChI	InChI=1S/C11H13BrO3/c1-13-10-5-3-2-4-9(10)11(8-12)14-6-7-15-11/h2-5H,6-8H2,1H3

InChI Key

XCLLPJSXFBJCSX-UHFFFAOYSA-N

Smiles

COc1c(cccc1)C1(CBr)OCCO1

InChI

InChI=1S/C11H13BrO3/c1-13-10-5-3-2-4-9(10)11(8-12)14-6-7-15-11/h2-5H,6-8H2,1H3

Property Name	Value
Molecular Formula	C11H13Br1O3
Molecular Weight	272.0
AlogP	2.29
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	27.69
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C11H13Br1O3

Molecular Weight

272.0

AlogP

2.29

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

27.69

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	24169-46-8
NORMAN SUSDAT
FDA SRS	HK2V9XY4RX
PubChem	90379
ChemSpider	81597.0

Resources

Reference

CAS NUMBER

24169-46-8

NORMAN SUSDAT

FDA SRS

HK2V9XY4RX

PubChem

90379

ChemSpider

81597.0

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-(BROMOMETHYL)-2-(2-METHOXYPHENYL)-1,3-DIOXOLANE

Structure

Physicochemical Descriptors

Cross References