EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID40988631

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID40988631


InChI Key	BSTCGMAEJATNRU-UAIGZDOSSA-L
Smiles	[Ca+2].O=C(NCCS(=O)(=O)[O-])C(O)C(C)(C)CO.O=C(NCCS(=O)(=O)[O-])C(O)C(C)(C)CO
InChI	InChI=1/2C8H17NO6S.Ca/c21-8(2,5-10)6(11)7(12)9-3-4-16(13,14)15;/h26,10-11H,3-5H2,1-2H3,(H,9,12)(H,13,14,15);/q;;+2/p-2

InChI Key

BSTCGMAEJATNRU-UAIGZDOSSA-L

Smiles

[Ca+2].O=C(NCCS(=O)(=O)[O-])C(O)C(C)(C)CO.O=C(NCCS(=O)(=O)[O-])C(O)C(C)(C)CO

InChI

InChI=1/2C8H17NO6S.Ca/c2*1-8(2,5-10)6(11)7(12)9-3-4-16(13,14)15;/h2*6,10-11H,3-5H2,1-2H3,(H,9,12)(H,13,14,15);/q;;+2/p-2

Property Name	Value
Molecular Formula	C8H17NO6S
Molecular Weight	548.1
AlogP	-3.5
Hydrogen Bond Acceptor	12.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	12.0
Polar Surface Area	260.5
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C8H17NO6S

Molecular Weight

548.1

AlogP

-3.5

Hydrogen Bond Acceptor

12.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

12.0

Polar Surface Area

260.5

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	68921-90-4
NORMAN SUSDAT
PubChem	21118784

Resources

Reference

CAS NUMBER

68921-90-4

NORMAN SUSDAT

PubChem

21118784

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

CALCIUM BIS[(R)-2-[(2,4-DIHYDROXY-3,3-DIMETHYL-1-OXOBUTYL)AMINO]ETHANE-1-SULPHONATE]

Structure

Physicochemical Descriptors

Cross References