EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10192768

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10192768


InChI Key	FKXCEDMNPGAMRE-WCSIJFPASA-N
Smiles	CCCCCCCCCCCCCCCCCC(=O)OCC(O)COC(=O)C1CCC(=O)N1
InChI	InChI=1S/C26H47NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(30)32-20-22(28)21-33-26(31)23-18-19-24(29)27-23/h22-23,28H,2-21H2,1H3,(H,27,29)/t22-,23-/m1/s1

InChI Key

FKXCEDMNPGAMRE-WCSIJFPASA-N

Smiles

CCCCCCCCCCCCCCCCCC(=O)OCC(O)COC(=O)C1CCC(=O)N1

InChI

InChI=1S/C26H47NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(30)32-20-22(28)21-33-26(31)23-18-19-24(29)27-23/h22-23,28H,2-21H2,1H3,(H,27,29)/t22-,23-/m1/s1

Property Name	Value
Molecular Formula	C26H47N1O6
Molecular Weight	469.34
AlogP	5.81
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	21.0
Polar Surface Area	105.42
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C26H47N1O6

Molecular Weight

469.34

AlogP

5.81

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

21.0

Polar Surface Area

105.42

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	39659-52-4
NORMAN SUSDAT
PubChem	22838325
ChemSpider	18581549.0

Resources

Reference

CAS NUMBER

39659-52-4

NORMAN SUSDAT

PubChem

22838325

ChemSpider

18581549.0

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, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

2-HYDROXY-3-(STEAROYLOXY)PROPYL 5-OXO-L-PROLINATE

Structure

Physicochemical Descriptors

Cross References