EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	BCNCIMZVAMSCOG-UHFFFAOYSA-N
Smiles	Cc1cc(OCCCS(C)(=O)=O)cc(C)c1Br
InChI	InChI=1S/C12H17BrO3S/c1-9-7-11(8-10(2)12(9)13)16-5-4-6-17(3,14)15/h7-8H,4-6H2,1-3H3

InChI Key

BCNCIMZVAMSCOG-UHFFFAOYSA-N

Smiles

Cc1cc(OCCCS(C)(=O)=O)cc(C)c1Br

InChI

InChI=1S/C12H17BrO3S/c1-9-7-11(8-10(2)12(9)13)16-5-4-6-17(3,14)15/h7-8H,4-6H2,1-3H3

Property Name	Value
Molecular Formula	C12H17Br1O3S1
Molecular Weight	320.01
AlogP	2.88
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	43.37
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C12H17Br1O3S1

Molecular Weight

320.01

AlogP

2.88

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

5.0

Polar Surface Area

43.37

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	1372195-69-1
NORMAN SUSDAT
PubChem	70926935
ChemSpider	51408049.0

Resources

Reference

CAS NUMBER

1372195-69-1

NORMAN SUSDAT

PubChem

70926935

ChemSpider

51408049.0

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-1,3-DIMETHYL-5-(3-(METHYLSULFONYL)PROPOXY)BENZENE

Structure

Physicochemical Descriptors

Cross References