EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID7067245

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID7067245


InChI Key	OHRKDLWUOVWNLM-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCCCCCCCCC
InChI	InChI=1S/C36H70O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-33-39-35(37)31-27-28-32-36(38)40-34-30-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-34H2,1-2H3

InChI Key

OHRKDLWUOVWNLM-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCCCCCCCCC

InChI

InChI=1S/C36H70O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-33-39-35(37)31-27-28-32-36(38)40-34-30-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-34H2,1-2H3

Property Name	Value
Molecular Formula	C36H70O4
Molecular Weight	566.53
AlogP	11.82
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	33.0
Polar Surface Area	52.6
Heavy Atoms	40.0

Property Name

Value

Molecular Formula

C36H70O4

Molecular Weight

566.53

AlogP

11.82

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

33.0

Polar Surface Area

52.6

Heavy Atoms

40.0

Resources	Reference
CAS NUMBER	26720-20-7
NORMAN SUSDAT
PubChem	117852
ChemSpider	105313.0

Resources

Reference

CAS NUMBER

26720-20-7

NORMAN SUSDAT

PubChem

117852

ChemSpider

105313.0

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

DIPENTADECYL ADIPATE

Structure

Physicochemical Descriptors

Cross References