EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID00240883

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID00240883


InChI Key	NWVSKTMYVSTIIO-UHFFFAOYSA-M
Smiles	[K+].CC(C)(C)C1=CC(CCC(=O)OCCCS([O-])(=O)=O)=CC(=C1O)C(C)(C)C
InChI	InChI=1S/C20H32O6S/c1-19(2,3)15-12-14(13-16(18(15)22)20(4,5)6)8-9-17(21)26-10-7-11-27(23,24)25/h12-13,22H,7-11H2,1-6H3,(H,23,24,25)

InChI Key

NWVSKTMYVSTIIO-UHFFFAOYSA-M

Smiles

[K+].CC(C)(C)C1=CC(CCC(=O)OCCCS([O-])(=O)=O)=CC(=C1O)C(C)(C)C

InChI

InChI=1S/C20H32O6S/c1-19(2,3)15-12-14(13-16(18(15)22)20(4,5)6)8-9-17(21)26-10-7-11-27(23,24)25/h12-13,22H,7-11H2,1-6H3,(H,23,24,25)

Property Name	Value
Molecular Formula	C20H32O6S1
Molecular Weight	400.19
AlogP	3.74
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	100.9
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C20H32O6S1

Molecular Weight

400.19

AlogP

3.74

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

100.9

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	94159-70-3
NORMAN SUSDAT
PubChem	101592836
ChemSpider	2289923.0

Resources

Reference

CAS NUMBER

94159-70-3

NORMAN SUSDAT

PubChem

101592836

ChemSpider

2289923.0

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

POTASSIUM 3-SULPHONATOPROPYL 3-(3,5-DI-TERT-BUTYL-4-HYDROXYPHENYL)PROPIONATE

Structure

Physicochemical Descriptors

Cross References