EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	DH4M2TQS74
EPA CompTox	DTXSID6062250

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

DH4M2TQS74

EPA CompTox

DTXSID6062250


InChI Key	WSVLUYNDHYCZGD-UHFFFAOYSA-M
Smiles	[Na+].CCCCCCOS(=O)(=O)[O-]
InChI	InChI=1S/C6H14O4S/c1-2-3-4-5-6-10-11(7,8)9/h2-6H2,1H3,(H,7,8,9)

InChI Key

WSVLUYNDHYCZGD-UHFFFAOYSA-M

Smiles

[Na+].CCCCCCOS(=O)(=O)[O-]

InChI

InChI=1S/C6H14O4S/c1-2-3-4-5-6-10-11(7,8)9/h2-6H2,1H3,(H,7,8,9)

Property Name	Value
Molecular Formula	C6H14O4S1
Molecular Weight	182.06
AlogP	1.39
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	63.6
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C6H14O4S1

Molecular Weight

182.06

AlogP

1.39

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

63.6

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	2207-98-9
NORMAN SUSDAT
FDA SRS	DH4M2TQS74
PubChem	23678858
ChemSpider	67704.0

Resources

Reference

CAS NUMBER

2207-98-9

NORMAN SUSDAT

FDA SRS

DH4M2TQS74

PubChem

23678858

ChemSpider

67704.0

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

SULFURIC ACID, MONOHEXYL ESTER, SODIUM SALT

Structure

Physicochemical Descriptors

Cross References