EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID30866439

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID30866439


InChI Key	QGWQWPPETFBXNT-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCC(CCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
InChI	InChI=1S/C54H106O4/c1-4-7-10-13-15-17-19-21-23-25-27-29-33-37-41-46-51-57-53(55)49-44-39-35-32-31-34-38-43-48-52(47-42-12-9-6-3)58-54(56)50-45-40-36-30-28-26-24-22-20-18-16-14-11-8-5-2/h52H,4-51H2,1-3H3

InChI Key

QGWQWPPETFBXNT-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCC(CCCCCC)OC(=O)CCCCCCCCCCCCCCCCC

InChI

InChI=1S/C54H106O4/c1-4-7-10-13-15-17-19-21-23-25-27-29-33-37-41-46-51-57-53(55)49-44-39-35-32-31-34-38-43-48-52(47-42-12-9-6-3)58-54(56)50-45-40-36-30-28-26-24-22-20-18-16-14-11-8-5-2/h52H,4-51H2,1-3H3

Property Name	Value
Molecular Formula	C54H106O4
Molecular Weight	818.81
AlogP	18.84
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	50.0
Polar Surface Area	52.6
Heavy Atoms	58.0

Property Name

Value

Molecular Formula

C54H106O4

Molecular Weight

818.81

AlogP

18.84

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

50.0

Polar Surface Area

52.6

Heavy Atoms

58.0

Resources	Reference
CAS NUMBER	54684-78-5
NORMAN SUSDAT
PubChem	6453052
ChemSpider	4955449.0

Resources

Reference

CAS NUMBER

54684-78-5

NORMAN SUSDAT

PubChem

6453052

ChemSpider

4955449.0

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

OCTADECANOIC ACID, 12-[(1-OXOOCTADECYL)OXY]-, OCTADECYL ESTER

Structure

Physicochemical Descriptors

Cross References