EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	R2R6VXU8EY
EPA CompTox	DTXSID40168815

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

R2R6VXU8EY

EPA CompTox

DTXSID40168815


InChI Key	JVUSYQDCMILMHT-UHFFFAOYSA-M
Smiles	[K+].O=S(=O)([O-])CC(C=1C=C(O)C(=CC1O)CCCCCCCCCCCCCCCCCC)(C)C
InChI	InChI=1/C28H50O5S.K/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-21-27(30)25(22-26(24)29)28(2,3)23-34(31,32)33;/h21-22,29-30H,4-20,23H2,1-3H3,(H,31,32,33);/q;+1/p-1

InChI Key

JVUSYQDCMILMHT-UHFFFAOYSA-M

Smiles

[K+].O=S(=O)([O-])CC(C=1C=C(O)C(=CC1O)CCCCCCCCCCCCCCCCCC)(C)C

InChI

InChI=1/C28H50O5S.K/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-21-27(30)25(22-26(24)29)28(2,3)23-34(31,32)33;/h21-22,29-30H,4-20,23H2,1-3H3,(H,31,32,33);/q;+1/p-1

Property Name	Value
Molecular Formula	C28H50O5S
Molecular Weight	536.29
AlogP	4.44
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	20.0
Polar Surface Area	97.66
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C28H50O5S

Molecular Weight

536.29

AlogP

4.44

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

20.0

Polar Surface Area

97.66

Heavy Atoms

35.0

Resources	Reference
CAS NUMBER	17017-83-3
NORMAN SUSDAT
FDA SRS	R2R6VXU8EY
PubChem	3014961

Resources

Reference

CAS NUMBER

17017-83-3

NORMAN SUSDAT

FDA SRS

R2R6VXU8EY

PubChem

3014961

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 2-(2,5-DIHYDROXY-4-OCTADECYLPHENYL)-2-METHYLPROPANESULPHONATE

Structure

Physicochemical Descriptors

Cross References