EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	0IAF2L30VS
EPA CompTox	DTXSID10197571

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

0IAF2L30VS

EPA CompTox

DTXSID10197571


InChI Key	OVUBDKNXJHOLMI-UHFFFAOYSA-N
Smiles	CCCCNC(=O)CCC(NC(=O)C(CC)CCCC)C(=O)NCCCC
InChI	InChI=1S/C21H41N3O3/c1-5-9-12-17(8-4)20(26)24-18(21(27)23-16-11-7-3)13-14-19(25)22-15-10-6-2/h17-18H,5-16H2,1-4H3,(H,22,25)(H,23,27)(H,24,26)

InChI Key

OVUBDKNXJHOLMI-UHFFFAOYSA-N

Smiles

CCCCNC(=O)CCC(NC(=O)C(CC)CCCC)C(=O)NCCCC

InChI

InChI=1S/C21H41N3O3/c1-5-9-12-17(8-4)20(26)24-18(21(27)23-16-11-7-3)13-14-19(25)22-15-10-6-2/h17-18H,5-16H2,1-4H3,(H,22,25)(H,23,27)(H,24,26)

Property Name	Value
Molecular Formula	C21H41N3O3
Molecular Weight	383.31
AlogP	5.82
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	16.0
Polar Surface Area	97.77
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C21H41N3O3

Molecular Weight

383.31

AlogP

5.82

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

16.0

Polar Surface Area

97.77

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	486455-65-6
NORMAN SUSDAT
FDA SRS	0IAF2L30VS
PubChem	71498798
ChemSpider	28593276.0

Resources

Reference

CAS NUMBER

486455-65-6

NORMAN SUSDAT

FDA SRS

0IAF2L30VS

PubChem

71498798

ChemSpider

28593276.0

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

DIBUTYL ETHYLHEXANOYL GLUTAMIDE

Structure

Physicochemical Descriptors

Cross References