EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	JNAYPSWVMNJOPQ-UHFFFAOYSA-N
Smiles	CC(C)CCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCC(C)C
InChI	InChI=1S/C57H110O6/c1-51(2)43-37-31-25-19-13-7-10-16-22-28-34-40-46-55(58)61-49-54(63-57(60)48-42-36-30-24-18-12-9-15-21-27-33-39-45-53(5)6)50-62-56(59)47-41-35-29-23-17-11-8-14-20-26-32-38-44-52(3)4/h51-54H,7-50H2,1-6H3

InChI Key

JNAYPSWVMNJOPQ-UHFFFAOYSA-N

Smiles

CC(C)CCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCC(C)C

InChI

InChI=1S/C57H110O6/c1-51(2)43-37-31-25-19-13-7-10-16-22-28-34-40-46-55(58)61-49-54(63-57(60)48-42-36-30-24-18-12-9-15-21-27-33-39-45-53(5)6)50-62-56(59)47-41-35-29-23-17-11-8-14-20-26-32-38-44-52(3)4/h51-54H,7-50H2,1-6H3

Property Name	Value
Molecular Formula	C57H110O6
Molecular Weight	890.83
AlogP	18.34
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	50.0
Polar Surface Area	78.9
Heavy Atoms	63.0

Property Name

Value

Molecular Formula

C57H110O6

Molecular Weight

890.83

AlogP

18.34

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

50.0

Polar Surface Area

78.9

Heavy Atoms

63.0

Resources	Reference
CAS NUMBER	26942-95-0
NORMAN SUSDAT
PubChem	168634
ChemSpider	147511.0

Resources

Reference

CAS NUMBER

26942-95-0

NORMAN SUSDAT

PubChem

168634

ChemSpider

147511.0

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...

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Last update: Monday, 3 November 2025

1,2,3-PROPANETRIYL TRIISOOCTADECANOATE

Structure

Physicochemical Descriptors

Cross References