EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6TX6N2LEXN
EPA CompTox	DTXSID0026674

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6TX6N2LEXN

EPA CompTox

DTXSID0026674


InChI Key	RIXCYAQOGLLEIU-OTDRRXFESA-N
Smiles	CCCCCCC(C/C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC(CCCCCC)OC(C)=O)OC(=O)CCCCCCCC=CCC(CCCCCC)OC(C)=O)OC(C)=O
InChI	InChI=1S/C63H110O12/c1-7-10-13-34-43-57(72-54(4)64)46-37-28-22-16-19-25-31-40-49-61(67)70-52-60(75-63(69)51-42-33-27-21-18-24-30-39-48-59(74-56(6)66)45-36-15-12-9-3)53-71-62(68)50-41-32-26-20-17-23-29-38-47-58(73-55(5)65)44-35-14-11-8-2/h28-30,37-39,57-60H,7-27,31-36,40-53H2,1-6H3/b37-28+,38-29+,39-30+

InChI Key

RIXCYAQOGLLEIU-OTDRRXFESA-N

Smiles

CCCCCCC(C/C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC(CCCCCC)OC(C)=O)OC(=O)CCCCCCCC=CCC(CCCCCC)OC(C)=O)OC(C)=O

InChI

InChI=1S/C63H110O12/c1-7-10-13-34-43-57(72-54(4)64)46-37-28-22-16-19-25-31-40-49-61(67)70-52-60(75-63(69)51-42-33-27-21-18-24-30-39-48-59(74-56(6)66)45-36-15-12-9-3)53-71-62(68)50-41-32-26-20-17-23-29-38-47-58(73-55(5)65)44-35-14-11-8-2/h28-30,37-39,57-60H,7-27,31-36,40-53H2,1-6H3/b37-28+,38-29+,39-30+

Property Name	Value
Molecular Formula	C63H110O12
Molecular Weight	1058.8
AlogP	16.72
Hydrogen Bond Acceptor	12.0
Number of Rotational Bond	53.0
Polar Surface Area	157.8
Heavy Atoms	75.0

Property Name

Value

Molecular Formula

C63H110O12

Molecular Weight

1058.8

AlogP

16.72

Hydrogen Bond Acceptor

12.0

Number of Rotational Bond

53.0

Polar Surface Area

157.8

Heavy Atoms

75.0

Resources	Reference
CAS NUMBER	101-34-8
NORMAN SUSDAT
FDA SRS	6TX6N2LEXN
PubChem	5462724
ChemSpider	4575517.0

Resources

Reference

CAS NUMBER

101-34-8

NORMAN SUSDAT

FDA SRS

6TX6N2LEXN

PubChem

5462724

ChemSpider

4575517.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

9-OCTADECENOIC ACID, 12-(ACETYLOXY)-, 1,2,3-PROPANETRIYL ESTER, (9Z,9'Z,9''Z,12R,12'R,12''R)-

Structure

Physicochemical Descriptors

Cross References