EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	L32EB53ZN9
EPA CompTox	DTXSID70190841

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

L32EB53ZN9

EPA CompTox

DTXSID70190841


InChI Key	MPUNAIYDVXJQBJ-UHFFFAOYSA-N
Smiles	OC(=O)c1cc(c(Cl)cc1Cl)S(=O)(=O)Cl
InChI	InChI=1S/C7H3Cl3O4S/c8-4-2-5(9)6(15(10,13)14)1-3(4)7(11)12/h1-2H,(H,11,12)

InChI Key

MPUNAIYDVXJQBJ-UHFFFAOYSA-N

Smiles

OC(=O)c1cc(c(Cl)cc1Cl)S(=O)(=O)Cl

InChI

InChI=1S/C7H3Cl3O4S/c8-4-2-5(9)6(15(10,13)14)1-3(4)7(11)12/h1-2H,(H,11,12)

Property Name	Value
Molecular Formula	C7H3Cl3O4S1
Molecular Weight	287.88
AlogP	2.62
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	71.44
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C7H3Cl3O4S1

Molecular Weight

287.88

AlogP

2.62

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

71.44

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	3740-18-9
NORMAN SUSDAT
FDA SRS	L32EB53ZN9
PubChem	77336
ChemSpider	69753.0

Resources

Reference

CAS NUMBER

3740-18-9

NORMAN SUSDAT

FDA SRS

L32EB53ZN9

PubChem

77336

ChemSpider

69753.0

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

2,4-DICHLORO-5-(CHLOROSULPHONYL)BENZOIC ACID

Structure

Physicochemical Descriptors

Cross References