EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Salt-form


InChI Key	RMBNVWDXRIVOJE-UHFFFAOYSA-M
Smiles	[Na+].O=C(OCCO)CCCCCCCC(C=CC(O)CCCCCC)C(C(=O)OCCO)C(C(=O)OCCO)S(=O)(=O)[O-]
InChI	InChI=1/C28H50O13S.Na/c1-2-3-4-9-12-23(32)15-14-22(11-8-6-5-7-10-13-24(33)39-19-16-29)25(27(34)40-20-17-30)26(42(36,37)38)28(35)41-21-18-31;/h14-15,22-23,25-26,29-32H,2-13,16-21H2,1H3,(H,36,37,38);/q;+1/p-1

InChI Key

RMBNVWDXRIVOJE-UHFFFAOYSA-M

Smiles

[Na+].O=C(OCCO)CCCCCCCC(C=CC(O)CCCCCC)C(C(=O)OCCO)C(C(=O)OCCO)S(=O)(=O)[O-]

InChI

InChI=1/C28H50O13S.Na/c1-2-3-4-9-12-23(32)15-14-22(11-8-6-5-7-10-13-24(33)39-19-16-29)25(27(34)40-20-17-30)26(42(36,37)38)28(35)41-21-18-31;/h14-15,22-23,25-26,29-32H,2-13,16-21H2,1H3,(H,36,37,38);/q;+1/p-1

Property Name	Value
Molecular Formula	C28H50O13S
Molecular Weight	648.28
AlogP	-1.64
Hydrogen Bond Acceptor	13.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	26.0
Polar Surface Area	217.02
Heavy Atoms	43.0

Property Name

Value

Molecular Formula

C28H50O13S

Molecular Weight

648.28

AlogP

-1.64

Hydrogen Bond Acceptor

13.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

26.0

Polar Surface Area

217.02

Heavy Atoms

43.0

Resources	Reference
CAS NUMBER	95873-49-7
NORMAN SUSDAT
PubChem	53432497

Resources

Reference

CAS NUMBER

95873-49-7

NORMAN SUSDAT

PubChem

53432497

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

SODIUM 1,2,10-TRIS(2-HYDROXYETHYL) 3-(3-HYDROXYNON-1-ENYL)-1-SULPHONATODECANE-1,2,10-TRICARBOXYLATE

Structure

Physicochemical Descriptors

Cross References