EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID6042654

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID6042654


InChI Key	UBEIMDKGOYBUKT-FLIQGJDUSA-N
Smiles	CCC=C/C/C=CCC=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=C/C/C=CCC=C/CC)OC(=O)CCCCCCCC=C/C/C=CCC=C/CC
InChI	InChI=1S/C57H92O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,54H,4-6,13-15,22-24,31-53H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-

InChI Key

UBEIMDKGOYBUKT-FLIQGJDUSA-N

Smiles

CCC=C/C/C=CCC=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=C/C/C=CCC=C/CC)OC(=O)CCCCCCCC=C/C/C=CCC=C/CC

InChI

InChI=1S/C57H92O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,54H,4-6,13-15,22-24,31-53H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-

Property Name	Value
Molecular Formula	C57H92O6
Molecular Weight	872.69
AlogP	16.75
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	44.0
Polar Surface Area	78.9
Heavy Atoms	63.0

Property Name

Value

Molecular Formula

C57H92O6

Molecular Weight

872.69

AlogP

16.75

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

44.0

Polar Surface Area

78.9

Heavy Atoms

63.0

Resources	Reference
CAS NUMBER	14465-68-0
NORMAN SUSDAT
PubChem	5462874
ChemSpider	4575640.0

Resources

Reference

CAS NUMBER

14465-68-0

NORMAN SUSDAT

PubChem

5462874

ChemSpider

4575640.0

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

TRILINOLENIN C18:3

Structure

Physicochemical Descriptors

Cross References