EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	10PTU1SNNG
EPA CompTox	DTXSID20199329

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

10PTU1SNNG

EPA CompTox

DTXSID20199329


InChI Key	PWKCDSIZVIREPL-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCCCC
InChI	InChI=1S/C58H113NO5/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-56(60)59(52-54-63-57(61)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)53-55-64-58(62)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-55H2,1-3H3

InChI Key

PWKCDSIZVIREPL-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCCCC

InChI

InChI=1S/C58H113NO5/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-56(60)59(52-54-63-57(61)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)53-55-64-58(62)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-55H2,1-3H3

Property Name	Value
Molecular Formula	C58H113N1O5
Molecular Weight	903.86
AlogP	18.69
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	54.0
Polar Surface Area	72.91
Heavy Atoms	64.0

Property Name

Value

Molecular Formula

C58H113N1O5

Molecular Weight

903.86

AlogP

18.69

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

54.0

Polar Surface Area

72.91

Heavy Atoms

64.0

Resources	Reference
CAS NUMBER	51325-39-4
NORMAN SUSDAT
FDA SRS	10PTU1SNNG
PubChem	6452413
ChemSpider	4954846.0

Resources

Reference

CAS NUMBER

51325-39-4

NORMAN SUSDAT

FDA SRS

10PTU1SNNG

PubChem

6452413

ChemSpider

4954846.0

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, 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

DIETHANOLAMINE DISTEARATE STEARAMIDE

Structure

Physicochemical Descriptors

Cross References