EcoDrugPlus


Keyword(s):	Drinking Water Chemicals
Molecule Category	Free-form

Keyword(s):

Drinking Water Chemicals

Molecule Category

Free-form


InChI Key	ZSHNSXSONOHWNB-UHFFFAOYSA-N
Smiles	CSc1ccc(C(C)=O)c(Cl)c1C
InChI	InChI=1S/C10H11ClOS/c1-6-9(13-3)5-4-8(7(2)12)10(6)11/h4-5H,1-3H3

InChI Key

ZSHNSXSONOHWNB-UHFFFAOYSA-N

Smiles

CSc1ccc(C(C)=O)c(Cl)c1C

InChI

InChI=1S/C10H11ClOS/c1-6-9(13-3)5-4-8(7(2)12)10(6)11/h4-5H,1-3H3

Property Name	Value
Molecular Formula	C10H11Cl1O1S1
Molecular Weight	214.02
AlogP	3.57
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	17.07
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C10H11Cl1O1S1

Molecular Weight

214.02

AlogP

3.57

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

17.07

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	181997-71-7
NORMAN SUSDAT
PubChem	23213262
ChemSpider	16274841.0

Resources

Reference

CAS NUMBER

181997-71-7

NORMAN SUSDAT

PubChem

23213262

ChemSpider

16274841.0

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-CHLORO-3-METHYL-4-METHYLTHIOACETOPHENONE

Structure

Physicochemical Descriptors

Cross References