EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00326313

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00326313


InChI Key	HTGQVPLFCQARQE-UHFFFAOYSA-N
Smiles	OS(=O)(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChI	InChI=1S/C6HCl5O3S/c7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9/h(H,12,13,14)

InChI Key

HTGQVPLFCQARQE-UHFFFAOYSA-N

Smiles

OS(=O)(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl

InChI

InChI=1S/C6HCl5O3S/c7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9/h(H,12,13,14)

Property Name	Value
Molecular Formula	C6H1Cl5O3S1
Molecular Weight	327.81
AlogP	4.2
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	54.37
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C6H1Cl5O3S1

Molecular Weight

327.81

AlogP

4.2

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

54.37

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	40707-29-7
NORMAN SUSDAT
PubChem	352502
ChemSpider	312978.0

Resources

Reference

CAS NUMBER

40707-29-7

NORMAN SUSDAT

PubChem

352502

ChemSpider

312978.0

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

2,3,4,5,6-PENTACHLOROBENZENESULFONIC ACID

Structure

Physicochemical Descriptors

Cross References