EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	NTH603K1F6
EPA CompTox	DTXSID101010013

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

NTH603K1F6

EPA CompTox

DTXSID101010013


InChI Key	KUCCCVXLSQTKHH-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCC(=O)OCCCCCCCC(C)C
InChI	InChI=1S/C26H52O2/c1-4-5-6-7-8-9-10-11-12-13-14-17-20-23-26(27)28-24-21-18-15-16-19-22-25(2)3/h25H,4-24H2,1-3H3

InChI Key

KUCCCVXLSQTKHH-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCC(=O)OCCCCCCCC(C)C

InChI

InChI=1S/C26H52O2/c1-4-5-6-7-8-9-10-11-12-13-14-17-20-23-26(27)28-24-21-18-15-16-19-22-25(2)3/h25H,4-24H2,1-3H3

Property Name	Value
Molecular Formula	C26H52O2
Molecular Weight	396.4
AlogP	9.01
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	22.0
Polar Surface Area	26.3
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C26H52O2

Molecular Weight

396.4

AlogP

9.01

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

22.0

Polar Surface Area

26.3

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	59231-33-3
NORMAN SUSDAT
FDA SRS	NTH603K1F6
PubChem	100991
ChemSpider	91240.0

Resources

Reference

CAS NUMBER

59231-33-3

NORMAN SUSDAT

FDA SRS

NTH603K1F6

PubChem

100991

ChemSpider

91240.0

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

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Structure

Physicochemical Descriptors

Cross References