EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	W36329Z24O
EPA CompTox	DTXSID70172147

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

W36329Z24O

EPA CompTox

DTXSID70172147


InChI Key	WDBJAELSRFRZAG-UHFFFAOYSA-N
Smiles	O=C(CCCCCCCC(=O)OC1CCCCC1)OC1CCCCC1
InChI	InChI=1S/C21H36O4/c22-20(24-18-12-6-4-7-13-18)16-10-2-1-3-11-17-21(23)25-19-14-8-5-9-15-19/h18-19H,1-17H2

InChI Key

WDBJAELSRFRZAG-UHFFFAOYSA-N

Smiles

O=C(CCCCCCCC(=O)OC1CCCCC1)OC1CCCCC1

InChI

InChI=1S/C21H36O4/c22-20(24-18-12-6-4-7-13-18)16-10-2-1-3-11-17-21(23)25-19-14-8-5-9-15-19/h18-19H,1-17H2

Property Name	Value
Molecular Formula	C21H36O4
Molecular Weight	352.26
AlogP	5.47
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	10.0
Polar Surface Area	52.6
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C21H36O4

Molecular Weight

352.26

AlogP

5.47

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

10.0

Polar Surface Area

52.6

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	18803-77-5
NORMAN SUSDAT
FDA SRS	W36329Z24O
PubChem	87804
ChemSpider	79215.0

Resources

Reference

CAS NUMBER

18803-77-5

NORMAN SUSDAT

FDA SRS

W36329Z24O

PubChem

87804

ChemSpider

79215.0

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

DICYCLOHEXYL AZELATE

Structure

Physicochemical Descriptors

Cross References