EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	P7MN0494E0
EPA CompTox	DTXSID4065022

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

P7MN0494E0

EPA CompTox

DTXSID4065022


InChI Key	PDASDZQPCWGLAC-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCC(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
InChI	InChI=1S/C46H92O16/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-46(48)62-45-44-61-43-42-60-41-40-59-39-38-58-37-36-57-35-34-56-33-32-55-31-30-54-29-28-53-27-26-52-25-24-51-23-22-50-21-20-49-19-18-47/h47H,2-45H2,1H3

InChI Key

PDASDZQPCWGLAC-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCC(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

InChI

InChI=1S/C46H92O16/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-46(48)62-45-44-61-43-42-60-41-40-59-39-38-58-37-36-57-35-34-56-33-32-55-31-30-54-29-28-53-27-26-52-25-24-51-23-22-50-21-20-49-19-18-47/h47H,2-45H2,1H3

Property Name	Value
Molecular Formula	C46H92O16
Molecular Weight	900.64
AlogP	6.0
Hydrogen Bond Acceptor	16.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	57.0
Polar Surface Area	166.52
Heavy Atoms	62.0

Property Name

Value

Molecular Formula

C46H92O16

Molecular Weight

900.64

AlogP

6.0

Hydrogen Bond Acceptor

16.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

57.0

Polar Surface Area

166.52

Heavy Atoms

62.0

Resources	Reference
CAS NUMBER	10289-94-8
NORMAN SUSDAT
FDA SRS	P7MN0494E0
PubChem	165854
ChemSpider	145349.0

Resources

Reference

CAS NUMBER

10289-94-8

NORMAN SUSDAT

FDA SRS

P7MN0494E0

PubChem

165854

ChemSpider

145349.0

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, 41-HYDROXY-3,6,9,12,15,18,21,24,27,30,33,36,39-TRIDECAOXAHENTETRACONT-1-YL ESTER

Structure

Physicochemical Descriptors

Cross References