EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2GNK67Q0C4
EPA CompTox	DTXSID4063454

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2GNK67Q0C4

EPA CompTox

DTXSID4063454


InChI Key	SXGZJKUKBWWHRA-UHFFFAOYSA-N
Smiles	OS(=O)(=O)CCN1CCOCC1
InChI	InChI=1S/C6H13NO4S/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1-6H2,(H,8,9,10)

InChI Key

SXGZJKUKBWWHRA-UHFFFAOYSA-N

Smiles

OS(=O)(=O)CCN1CCOCC1

InChI

InChI=1S/C6H13NO4S/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1-6H2,(H,8,9,10)

Property Name	Value
Molecular Formula	C6H13N1O4S1
Molecular Weight	195.06
AlogP	-0.79
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	66.84
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C6H13N1O4S1

Molecular Weight

195.06

AlogP

-0.79

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

66.84

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	4432-31-9
NORMAN SUSDAT
FDA SRS	2GNK67Q0C4
PubChem	4478249
ChemSpider	70541.0

Resources

Reference

CAS NUMBER

4432-31-9

NORMAN SUSDAT

FDA SRS

2GNK67Q0C4

PubChem

4478249

ChemSpider

70541.0

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

4-MORPHOLINEETHANESULFONIC ACID

Structure

Physicochemical Descriptors

Cross References