EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80195044

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80195044


InChI Key	KSCAZGPKPGSMTR-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCC
InChI	InChI=1S/C32H64O2/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-26-28-30-32(33)34-31-29-27-25-12-10-8-6-4-2/h3-31H2,1-2H3

InChI Key

KSCAZGPKPGSMTR-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCC

InChI

InChI=1S/C32H64O2/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-26-28-30-32(33)34-31-29-27-25-12-10-8-6-4-2/h3-31H2,1-2H3

Property Name	Value
Molecular Formula	C32H64O2
Molecular Weight	480.49
AlogP	11.49
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	29.0
Polar Surface Area	26.3
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C32H64O2

Molecular Weight

480.49

AlogP

11.49

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

29.0

Polar Surface Area

26.3

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	42218-29-1
NORMAN SUSDAT
PubChem	3016334
ChemSpider	2284293.0

Resources

Reference

CAS NUMBER

42218-29-1

NORMAN SUSDAT

PubChem

3016334

ChemSpider

2284293.0

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

DECYL DOCOSANOATE

Structure

Physicochemical Descriptors

Cross References