EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	EL53M6VX8Z
EPA CompTox	DTXSID10242833

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

EL53M6VX8Z

EPA CompTox

DTXSID10242833


InChI Key	FOQPUOMVBLGTEI-UHFFFAOYSA-N
Smiles	O=C(NS(=O)(=O)O)C(O)(C)C
InChI	InChI=1/C4H9NO5S/c1-4(2,7)3(6)5-11(8,9)10/h7H,1-2H3,(H,5,6)(H,8,9,10)

InChI Key

FOQPUOMVBLGTEI-UHFFFAOYSA-N

Smiles

O=C(NS(=O)(=O)O)C(O)(C)C

InChI

InChI=1/C4H9NO5S/c1-4(2,7)3(6)5-11(8,9)10/h7H,1-2H3,(H,5,6)(H,8,9,10)

Property Name	Value
Molecular Formula	C4H9NO5S
Molecular Weight	183.02
AlogP	-0.48
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	107.19
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C4H9NO5S

Molecular Weight

183.02

AlogP

-0.48

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

107.19

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	97259-89-7
NORMAN SUSDAT
FDA SRS	EL53M6VX8Z
PubChem	3024806

Resources

Reference

CAS NUMBER

97259-89-7

NORMAN SUSDAT

FDA SRS

EL53M6VX8Z

PubChem

3024806

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, 23^rd March 2026

(2-METHYLLACTOYL)SULPHAMIC ACID

Structure

Physicochemical Descriptors

Cross References