EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID50886417

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID50886417


InChI Key	KHQLEULGTHCUGT-UHFFFAOYSA-M
Smiles	[Na+].O=S(=O)([O-])CC(O)COC(C)CC(C)C
InChI	InChI=1/C9H20O5S.Na/c1-7(2)4-8(3)14-5-9(10)6-15(11,12)13;/h7-10H,4-6H2,1-3H3,(H,11,12,13);/q;+1/p-1

InChI Key

KHQLEULGTHCUGT-UHFFFAOYSA-M

Smiles

[Na+].O=S(=O)([O-])CC(O)COC(C)CC(C)C

InChI

InChI=1/C9H20O5S.Na/c1-7(2)4-8(3)14-5-9(10)6-15(11,12)13;/h7-10H,4-6H2,1-3H3,(H,11,12,13);/q;+1/p-1

Property Name	Value
Molecular Formula	C9H20O5S
Molecular Weight	262.09
AlogP	-2.65
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	86.66
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C9H20O5S

Molecular Weight

262.09

AlogP

-2.65

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

86.66

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	61048-75-7
NORMAN SUSDAT
PubChem	108531

Resources

Reference

CAS NUMBER

61048-75-7

NORMAN SUSDAT

PubChem

108531

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

SODIUM 3-(1,3-DIMETHYLBUTOXY)-2-HYDROXYPROPANESULPHONATE

Structure

Physicochemical Descriptors

Cross References