EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	D8UGE2D6E8
EPA CompTox	DTXSID7062619

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

D8UGE2D6E8

EPA CompTox

DTXSID7062619


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

InChI Key

DNWILILLQPIREP-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCCCCCCCC

InChI

InChI=1S/C36H70O4/c1-3-5-7-9-11-13-15-17-21-25-29-33-39-35(37)31-27-23-19-20-24-28-32-36(38)40-34-30-26-22-18-16-14-12-10-8-6-4-2/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	2741-62-0
NORMAN SUSDAT
FDA SRS	D8UGE2D6E8
PubChem	75968
ChemSpider	68469.0

Resources

Reference

CAS NUMBER

2741-62-0

NORMAN SUSDAT

FDA SRS

D8UGE2D6E8

PubChem

75968

ChemSpider

68469.0

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

DECANEDIOIC ACID, DITRIDECYL ESTER

Structure

Physicochemical Descriptors

Cross References