EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	44O9IV5XQA
EPA CompTox	DTXSID90227729

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

44O9IV5XQA

EPA CompTox

DTXSID90227729


InChI Key	QGIFGDDZGUSRAJ-UHFFFAOYSA-N
Smiles	CCCCCCC(=O)OCC(COCC(COC(=O)CCCCCC)(COC(=O)CCCCCC)COC(=O)CCCCCC)(COC(=O)CCCCCC)COC(=O)CCCCCC
InChI	InChI=1S/C52H94O13/c1-7-13-19-25-31-45(53)60-39-51(40-61-46(54)32-26-20-14-8-2,41-62-47(55)33-27-21-15-9-3)37-59-38-52(42-63-48(56)34-28-22-16-10-4,43-64-49(57)35-29-23-17-11-5)44-65-50(58)36-30-24-18-12-6/h7-44H2,1-6H3

InChI Key

QGIFGDDZGUSRAJ-UHFFFAOYSA-N

Smiles

CCCCCCC(=O)OCC(COCC(COC(=O)CCCCCC)(COC(=O)CCCCCC)COC(=O)CCCCCC)(COC(=O)CCCCCC)COC(=O)CCCCCC

InChI

InChI=1S/C52H94O13/c1-7-13-19-25-31-45(53)60-39-51(40-61-46(54)32-26-20-14-8-2,41-62-47(55)33-27-21-15-9-3)37-59-38-52(42-63-48(56)34-28-22-16-10-4,43-64-49(57)35-29-23-17-11-5)44-65-50(58)36-30-24-18-12-6/h7-44H2,1-6H3

Property Name	Value
Molecular Formula	C52H94O13
Molecular Weight	926.67
AlogP	12.06
Hydrogen Bond Acceptor	13.0
Number of Rotational Bond	46.0
Polar Surface Area	167.03
Heavy Atoms	65.0

Property Name

Value

Molecular Formula

C52H94O13

Molecular Weight

926.67

AlogP

12.06

Hydrogen Bond Acceptor

13.0

Number of Rotational Bond

46.0

Polar Surface Area

167.03

Heavy Atoms

65.0

Resources	Reference
CAS NUMBER	76939-66-7
NORMAN SUSDAT
FDA SRS	44O9IV5XQA
PubChem	13628815
ChemSpider	21163166.0

Resources

Reference

CAS NUMBER

76939-66-7

NORMAN SUSDAT

FDA SRS

44O9IV5XQA

PubChem

13628815

ChemSpider

21163166.0

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

DIPENTAERYTHRITYL HEXAHEPTANOATE

Structure

Physicochemical Descriptors

Cross References