EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Salt-form
EPA CompTox	DTXSID4042464

Keyword(s):

Food Contact Chemicals

Molecule Category

Salt-form

EPA CompTox

DTXSID4042464


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

InChI Key

NFMQQRDRBWZBOH-UHFFFAOYSA-J

Smiles

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

InChI

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

Property Name	Value
Molecular Formula	C26H43NNa4O10S
Molecular Weight	653.22
AlogP	-11.6
Hydrogen Bond Acceptor	10.0
Number of Rotational Bond	25.0
Polar Surface Area	197.9
Heavy Atoms	42.0

Property Name

Value

Molecular Formula

C26H43NNa4O10S

Molecular Weight

653.22

AlogP

-11.6

Hydrogen Bond Acceptor

10.0

Number of Rotational Bond

25.0

Polar Surface Area

197.9

Heavy Atoms

42.0

Resources	Reference
CAS NUMBER	3401-73-8
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

3401-73-8

NORMAN SUSDAT

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-CARBOXYLATO-1-OXO-2-SULPHONATOPROPYL)-N-OCTADECYL-L-ASPARTATE

Structure

Physicochemical Descriptors

Cross References