EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	I0IDQ0M20R

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

I0IDQ0M20R


InChI Key	XDSPGKDYYRNYJI-IUPFWZBJSA-N
Smiles	CCCCCCCCC=C/CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC=C/CCCCCCCC)OC(=O)CCCCCCCCCCCC=C/CCCCCCCC
InChI	InChI=1S/C69H128O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-67(70)73-64-66(75-69(72)63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)65-74-68(71)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,66H,4-24,31-65H2,1-3H3/b28-25-,29-26-,30-27-

InChI Key

XDSPGKDYYRNYJI-IUPFWZBJSA-N

Smiles

CCCCCCCCC=C/CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC=C/CCCCCCCC)OC(=O)CCCCCCCCCCCC=C/CCCCCCCC

InChI

InChI=1S/C69H128O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-67(70)73-64-66(75-69(72)63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)65-74-68(71)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,66H,4-24,31-65H2,1-3H3/b28-25-,29-26-,30-27-

Property Name	Value
Molecular Formula	C69H128O6
Molecular Weight	1052.97
AlogP	22.78
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	62.0
Polar Surface Area	78.9
Heavy Atoms	75.0

Property Name

Value

Molecular Formula

C69H128O6

Molecular Weight

1052.97

AlogP

22.78

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

62.0

Polar Surface Area

78.9

Heavy Atoms

75.0

Resources	Reference
CAS NUMBER	2752-99-0
NORMAN SUSDAT
FDA SRS	I0IDQ0M20R
PubChem	5463075
ChemSpider	4575813.0

Resources

Reference

CAS NUMBER

2752-99-0

NORMAN SUSDAT

FDA SRS

I0IDQ0M20R

PubChem

5463075

ChemSpider

4575813.0

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

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Structure

Physicochemical Descriptors

Cross References