EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	W3A25L8HC2
EPA CompTox	DTXSID40193182

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

W3A25L8HC2

EPA CompTox

DTXSID40193182


InChI Key	PPDIALCNVFLTST-UHFFFAOYSA-N
Smiles	Oc1ccc(C(=O)c2cccs2)c(Cl)c1Cl
InChI	InChI=1S/C11H6Cl2O2S/c12-9-6(3-4-7(14)10(9)13)11(15)8-2-1-5-16-8/h1-5,14H

InChI Key

PPDIALCNVFLTST-UHFFFAOYSA-N

Smiles

Oc1ccc(C(=O)c2cccs2)c(Cl)c1Cl

InChI

InChI=1S/C11H6Cl2O2S/c12-9-6(3-4-7(14)10(9)13)11(15)8-2-1-5-16-8/h1-5,14H

Property Name	Value
Molecular Formula	C11H6Cl2O2S1
Molecular Weight	271.95
AlogP	3.99
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	37.3
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C11H6Cl2O2S1

Molecular Weight

271.95

AlogP

3.99

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

37.3

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	40180-03-8
NORMAN SUSDAT
FDA SRS	W3A25L8HC2
PubChem	9970501
ChemSpider	8146093.0

Resources

Reference

CAS NUMBER

40180-03-8

NORMAN SUSDAT

FDA SRS

W3A25L8HC2

PubChem

9970501

ChemSpider

8146093.0

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

2,3-DICHLORO-4-HYDROXYPHENYL 2-THIENYL KETONE

Structure

Physicochemical Descriptors

Cross References