EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5ZZK34MC3V
EPA CompTox	DTXSID2049008

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5ZZK34MC3V

EPA CompTox

DTXSID2049008


InChI Key	ODEDPKNSRBCSDO-UHFFFAOYSA-O
Smiles	CCCCCCCCCCCCCCCCSCC(COC)CO[P]([O-])(=O)OCC[N+](C)(C)C
InChI	InChI=1S/C26H56NO5PS/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-34-25-26(23-30-5)24-32-33(28,29)31-21-20-27(2,3)4/h26H,6-25H2,1-5H3/p+1

InChI Key

ODEDPKNSRBCSDO-UHFFFAOYSA-O

Smiles

CCCCCCCCCCCCCCCCSCC(COC)CO[P]([O-])(=O)OCC[N+](C)(C)C

InChI

InChI=1S/C26H56NO5PS/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-34-25-26(23-30-5)24-32-33(28,29)31-21-20-27(2,3)4/h26H,6-25H2,1-5H3/p+1

Property Name	Value
Molecular Formula	C26H57N1O5P1S1
Molecular Weight	526.37
AlogP	7.3
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	26.0
Polar Surface Area	64.99
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C26H57N1O5P1S1

Molecular Weight

526.37

AlogP

7.3

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

26.0

Polar Surface Area

64.99

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	83519-04-4
NORMAN SUSDAT
FDA SRS	5ZZK34MC3V

Resources

Reference

CAS NUMBER

83519-04-4

NORMAN SUSDAT

FDA SRS

5ZZK34MC3V

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

ILMOFOSINE

Structure

Physicochemical Descriptors

Cross References