EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID5071915

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID5071915


InChI Key	SBSKDQAYPPMLKA-UHFFFAOYSA-N
Smiles	CC(C)CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCC(C)C
InChI	InChI=1S/C69H132O8/c1-61(2)49-41-33-25-17-9-13-21-29-37-45-53-65(70)74-57-69(58-75-66(71)54-46-38-30-22-14-10-18-26-34-42-50-62(3)4,59-76-67(72)55-47-39-31-23-15-11-19-27-35-43-51-63(5)6)60-77-68(73)56-48-40-32-24-16-12-20-28-36-44-52-64(7)8/h61-64H,9-60H2,1-8H3

InChI Key

SBSKDQAYPPMLKA-UHFFFAOYSA-N

Smiles

CC(C)CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCC(C)C

InChI

InChI=1S/C69H132O8/c1-61(2)49-41-33-25-17-9-13-21-29-37-45-53-65(70)74-57-69(58-75-66(71)54-46-38-30-22-14-10-18-26-34-42-50-62(3)4,59-76-67(72)55-47-39-31-23-15-11-19-27-35-43-51-63(5)6)60-77-68(73)56-48-40-32-24-16-12-20-28-36-44-52-64(7)8/h61-64H,9-60H2,1-8H3

Property Name	Value
Molecular Formula	C69H132O8
Molecular Weight	1088.99
AlogP	21.49
Hydrogen Bond Acceptor	8.0
Number of Rotational Bond	60.0
Polar Surface Area	105.2
Heavy Atoms	77.0

Property Name

Value

Molecular Formula

C69H132O8

Molecular Weight

1088.99

AlogP

21.49

Hydrogen Bond Acceptor

8.0

Number of Rotational Bond

60.0

Polar Surface Area

105.2

Heavy Atoms

77.0

Resources	Reference
CAS NUMBER	68957-81-3
NORMAN SUSDAT
PubChem	94646
ChemSpider	85403.0

Resources

Reference

CAS NUMBER

68957-81-3

NORMAN SUSDAT

PubChem

94646

ChemSpider

85403.0

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

PENTAERYTHRITOL TETRAISOPALMITATE

Structure

Physicochemical Descriptors

Cross References