EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70991971

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70991971


InChI Key	HYRQROHDRSJJOK-UHFFFAOYSA-N
Smiles	ClC1=CC=C(C=C1)CSCCCl
InChI	InChI=1/C9H10Cl2S/c10-5-6-12-7-8-1-3-9(11)4-2-8/h1-4H,5-7H2

InChI Key

HYRQROHDRSJJOK-UHFFFAOYSA-N

Smiles

ClC1=CC=C(C=C1)CSCCCl

InChI

InChI=1/C9H10Cl2S/c10-5-6-12-7-8-1-3-9(11)4-2-8/h1-4H,5-7H2

Property Name	Value
Molecular Formula	C9H10Cl2S
Molecular Weight	219.99
AlogP	3.81
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	4.0
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C9H10Cl2S

Molecular Weight

219.99

AlogP

3.81

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

4.0

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	71501-38-7
NORMAN SUSDAT
PubChem	3018166

Resources

Reference

CAS NUMBER

71501-38-7

NORMAN SUSDAT

PubChem

3018166

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

1-CHLORO-4-[[(2-CHLOROETHYL)THIO]METHYL]BENZENE

Structure

Physicochemical Descriptors

Cross References