EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	TPU6QLA66F
EPA CompTox	DTXSID801020089

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

TPU6QLA66F

EPA CompTox

DTXSID801020089


InChI Key	BPQOECCUYZOWGU-UHFFFAOYSA-N
Smiles	[Mg+2].NCCS(=O)(=O)OC(=O)C
InChI	InChI=1S/C4H9NO4S/c1-4(6)9-10(7,8)3-2-5/h2-3,5H2,1H3

InChI Key

BPQOECCUYZOWGU-UHFFFAOYSA-N

Smiles

[Mg+2].NCCS(=O)(=O)OC(=O)C

InChI

InChI=1S/C4H9NO4S/c1-4(6)9-10(7,8)3-2-5/h2-3,5H2,1H3

Property Name	Value
Molecular Formula	C4H9N1O4S1
Molecular Weight	167.03
AlogP	-1.16
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	86.46
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C4H9N1O4S1

Molecular Weight

167.03

AlogP

-1.16

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

86.46

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	75350-40-2
NORMAN SUSDAT
FDA SRS	TPU6QLA66F

Resources

Reference

CAS NUMBER

75350-40-2

NORMAN SUSDAT

FDA SRS

TPU6QLA66F

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

MAGNESIUM ACETYL TAURATE

Structure

Physicochemical Descriptors

Cross References