EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	JR5XMB199S
EPA CompTox	DTXSID20195240

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

JR5XMB199S

EPA CompTox

DTXSID20195240


InChI Key	LQBDPIUSHVJVQL-UHFFFAOYSA-N
Smiles	Oc1c(Cl)cc(S)cc1Cl
InChI	InChI=1S/C6H4Cl2OS/c7-4-1-3(10)2-5(8)6(4)9/h1-2,9-10H

InChI Key

LQBDPIUSHVJVQL-UHFFFAOYSA-N

Smiles

Oc1c(Cl)cc(S)cc1Cl

InChI

InChI=1S/C6H4Cl2OS/c7-4-1-3(10)2-5(8)6(4)9/h1-2,9-10H

Property Name	Value
Molecular Formula	C6H4Cl2O1S1
Molecular Weight	193.94
AlogP	2.99
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Polar Surface Area	20.23
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C6H4Cl2O1S1

Molecular Weight

193.94

AlogP

2.99

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Polar Surface Area

20.23

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	42468-33-7
NORMAN SUSDAT
FDA SRS	JR5XMB199S
PubChem	3016363
ChemSpider	2284319.0

Resources

Reference

CAS NUMBER

42468-33-7

NORMAN SUSDAT

FDA SRS

JR5XMB199S

PubChem

3016363

ChemSpider

2284319.0

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

2,6-DICHLORO-4-MERCAPTOPHENOL

Structure

Physicochemical Descriptors

Cross References