EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	G85MYW3QLN
EPA CompTox	DTXSID80206745

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

G85MYW3QLN

EPA CompTox

DTXSID80206745


InChI Key	VHUJBYYFFWDLNM-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC
InChI	InChI=1S/C27H54O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27(28)29-2/h3-26H2,1-2H3

InChI Key

VHUJBYYFFWDLNM-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC

InChI

InChI=1S/C27H54O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27(28)29-2/h3-26H2,1-2H3

Property Name	Value
Molecular Formula	C27H54O2
Molecular Weight	410.41
AlogP	9.54
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	24.0
Polar Surface Area	26.3
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C27H54O2

Molecular Weight

410.41

AlogP

9.54

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

24.0

Polar Surface Area

26.3

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	5802-82-4
NORMAN SUSDAT
FDA SRS	G85MYW3QLN
PubChem	22048
ChemSpider	20719.0

Resources

Reference

CAS NUMBER

5802-82-4

NORMAN SUSDAT

FDA SRS

G85MYW3QLN

PubChem

22048

ChemSpider

20719.0

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

METHYL HEXACOSANOATE

Structure

Physicochemical Descriptors

Cross References