EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID00240787

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID00240787


InChI Key	FPGVRZFXCXXFJB-UHFFFAOYSA-M
Smiles	[Na+].Cc1c(cc(Cl)c(Cl)c1)C1=NN(CC1)c1ccc(cc1)S(=O)(=O)CCOS(=O)(=O)[O-]
InChI	InChI=1S/C18H18Cl2N2O6S2/c1-12-10-16(19)17(20)11-15(12)18-6-7-22(21-18)13-2-4-14(5-3-13)29(23,24)9-8-28-30(25,26)27/h2-5,10-11H,6-9H2,1H3,(H,25,26,27)

InChI Key

FPGVRZFXCXXFJB-UHFFFAOYSA-M

Smiles

[Na+].Cc1c(cc(Cl)c(Cl)c1)C1=NN(CC1)c1ccc(cc1)S(=O)(=O)CCOS(=O)(=O)[O-]

InChI

InChI=1S/C18H18Cl2N2O6S2/c1-12-10-16(19)17(20)11-15(12)18-6-7-22(21-18)13-2-4-14(5-3-13)29(23,24)9-8-28-30(25,26)27/h2-5,10-11H,6-9H2,1H3,(H,25,26,27)

Property Name	Value
Molecular Formula	C18H18Cl2N2O6S2
Molecular Weight	492.0
AlogP	3.51
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	113.34
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C18H18Cl2N2O6S2

Molecular Weight

492.0

AlogP

3.51

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

113.34

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	94138-72-4
NORMAN SUSDAT
PubChem	23662623
ChemSpider	2289838.0

Resources

Reference

CAS NUMBER

94138-72-4

NORMAN SUSDAT

PubChem

23662623

ChemSpider

2289838.0

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

SODIUM 2-((4-(3-(4,5-DICHLORO-2-METHYLPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL)PHENYL)SULPHONYL)ETHYL SULPHATE

Structure

Physicochemical Descriptors

Cross References