EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40191103

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40191103


InChI Key	PGSABEJBUAHFIK-SANMLTNESA-N
Smiles	CCCCCCCCCCCCCCCCCCCCCCCOC(=O)C1CCC(=O)N1
InChI	InChI=1S/C28H53NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-32-28(31)26-23-24-27(30)29-26/h26H,2-25H2,1H3,(H,29,30)/t26-/m0/s1

InChI Key

PGSABEJBUAHFIK-SANMLTNESA-N

Smiles

CCCCCCCCCCCCCCCCCCCCCCCOC(=O)C1CCC(=O)N1

InChI

InChI=1S/C28H53NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-32-28(31)26-23-24-27(30)29-26/h26H,2-25H2,1H3,(H,29,30)/t26-/m0/s1

Property Name	Value
Molecular Formula	C28H53N1O3
Molecular Weight	451.4
AlogP	8.86
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	23.0
Polar Surface Area	58.89
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C28H53N1O3

Molecular Weight

451.4

AlogP

8.86

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

23.0

Polar Surface Area

58.89

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	37673-39-5
NORMAN SUSDAT
PubChem	56842421
ChemSpider	21230094.0

Resources

Reference

CAS NUMBER

37673-39-5

NORMAN SUSDAT

PubChem

56842421

ChemSpider

21230094.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

TRICOSYL 5-OXO-L-PROLINATE

Structure

Physicochemical Descriptors

Cross References