EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	I49727TDYF
EPA CompTox	DTXSID50974848

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

I49727TDYF

EPA CompTox

DTXSID50974848


InChI Key	XOAIXMQPJQVGRV-IBGZPJMESA-N
Smiles	O=C(N1CCCC1C(=O)O)CCCCCCCCCCCCCCC
InChI	InChI=1/C21H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(23)22-18-15-16-19(22)21(24)25/h19H,2-18H2,1H3,(H,24,25)

InChI Key

XOAIXMQPJQVGRV-IBGZPJMESA-N

Smiles

O=C(N1CCCC1C(=O)O)CCCCCCCCCCCCCCC

InChI

InChI=1/C21H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(23)22-18-15-16-19(22)21(24)25/h19H,2-18H2,1H3,(H,24,25)

Property Name	Value
Molecular Formula	C21H39NO3
Molecular Weight	353.29
AlogP	5.54
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	15.0
Polar Surface Area	57.61
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C21H39NO3

Molecular Weight

353.29

AlogP

5.54

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

15.0

Polar Surface Area

57.61

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	59441-32-6
NORMAN SUSDAT
FDA SRS	I49727TDYF
PubChem	15384561

Resources

Reference

CAS NUMBER

59441-32-6

NORMAN SUSDAT

FDA SRS

I49727TDYF

PubChem

15384561

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

1-(1-OXOHEXADECYL)-L-PROLINE

Structure

Physicochemical Descriptors

Cross References