EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID20275556

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID20275556


InChI Key	FYAQQULBLMNGAH-UHFFFAOYSA-N
Smiles	CCCCCCS(=O)(=O)O
InChI	InChI=1S/C6H14O3S/c1-2-3-4-5-6-10(7,8)9/h2-6H2,1H3,(H,7,8,9)

InChI Key

FYAQQULBLMNGAH-UHFFFAOYSA-N

Smiles

CCCCCCS(=O)(=O)O

InChI

InChI=1S/C6H14O3S/c1-2-3-4-5-6-10(7,8)9/h2-6H2,1H3,(H,7,8,9)

Property Name	Value
Molecular Formula	C6H14O3S1
Molecular Weight	166.07
AlogP	1.45
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	54.37
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C6H14O3S1

Molecular Weight

166.07

AlogP

1.45

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

54.37

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	13595-73-8
NORMAN SUSDAT
PubChem	49937
ChemSpider	45296.0

Resources

Reference

CAS NUMBER

13595-73-8

NORMAN SUSDAT

PubChem

49937

ChemSpider

45296.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

HEXANESULFONIC ACID

Structure

Physicochemical Descriptors

Cross References