EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID5036478

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID5036478


InChI Key	XZPMQCKVOWVETG-UHFFFAOYNA-J
Smiles	[Na+].[Na+].[Na+].[Na+].CCCCCCCCCCCCCCCCCCN(C(CC(=O)[O-])C(=O)[O-])C(=O)CC(C(=O)[O-])S(=O)(=O)[O-]
InChI	InChI=1S/C26H47NO10S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27(21(25(31)32)19-24(29)30)23(28)20-22(26(33)34)38(35,36)37/h21-22H,2-20H2,1H3,(H,29,30)(H,31,32)(H,33,34)(H,35,36,37)/t21-,22-/m0/s1

InChI Key

XZPMQCKVOWVETG-UHFFFAOYNA-J

Smiles

[Na+].[Na+].[Na+].[Na+].CCCCCCCCCCCCCCCCCCN(C(CC(=O)[O-])C(=O)[O-])C(=O)CC(C(=O)[O-])S(=O)(=O)[O-]

InChI

InChI=1S/C26H47NO10S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27(21(25(31)32)19-24(29)30)23(28)20-22(26(33)34)38(35,36)37/h21-22H,2-20H2,1H3,(H,29,30)(H,31,32)(H,33,34)(H,35,36,37)/t21-,22-/m0/s1

Property Name	Value
Molecular Formula	C26H47N1O10S1
Molecular Weight	565.29
AlogP	4.74
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	25.0
Polar Surface Area	186.58
Heavy Atoms	38.0

Property Name

Value

Molecular Formula

C26H47N1O10S1

Molecular Weight

565.29

AlogP

4.74

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

25.0

Polar Surface Area

186.58

Heavy Atoms

38.0

Resources	Reference
CAS NUMBER	38916-42-6
NORMAN SUSDAT
ChemSpider	19960603.0

Resources

Reference

CAS NUMBER

38916-42-6

NORMAN SUSDAT

ChemSpider

19960603.0

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, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

TETRASODIUM N-(3-CARBOXYL-1-SULFOPROPYL)-N-STEARYL ASPARTATE

Structure

Physicochemical Descriptors

Cross References