EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Salt-form


InChI Key	YIFPHAOKONIWAE-UHFFFAOYSA-L
Smiles	CCCCCCCCCCCCCCCCCC(=O)OCC[N+](C)(CCO)CCOC(=O)CCCCCCCCCCCCCCCCC.[O-]S(=O)(=O)[O-]
InChI	InChI=1/C43H86NO5.H2O4S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-42(46)48-40-37-44(3,36-39-45)38-41-49-43(47)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-5(2,3)4/h45H,4-41H2,1-3H3;(H2,1,2,3,4)/q+1;/p-2

InChI Key

YIFPHAOKONIWAE-UHFFFAOYSA-L

Smiles

CCCCCCCCCCCCCCCCCC(=O)OCC[N+](C)(CCO)CCOC(=O)CCCCCCCCCCCCCCCCC.[O-]S(=O)(=O)[O-]

InChI

InChI=1/C43H86NO5.H2O4S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-42(46)48-40-37-44(3,36-39-45)38-41-49-43(47)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-5(2,3)4/h45H,4-41H2,1-3H3;(H2,1,2,3,4)/q+1;/p-2

Property Name	Value
Molecular Formula	C43H86NO9S
Molecular Weight	792.6
AlogP	10.7
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	40.0
Polar Surface Area	153.09
Heavy Atoms	54.0

Property Name

Value

Molecular Formula

C43H86NO9S

Molecular Weight

792.6

AlogP

10.7

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

40.0

Polar Surface Area

153.09

Heavy Atoms

54.0

Resources	Reference
CAS NUMBER	94265-94-8
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

94265-94-8

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, 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, 23^rd March 2026

(2-HYDROXYETHYL)METHYLBIS[2-[(1-OXOOCTADECYL)OXY]ETHYL]AMMONIUM HYDROGEN SULPHATE

Structure

Physicochemical Descriptors

Cross References