EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	K71M6R9N7E
EPA CompTox	DTXSID90177134

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

K71M6R9N7E

EPA CompTox

DTXSID90177134


InChI Key	JSUVMLHNHUCJTE-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCC(=O)OCCOC(C)=O
InChI	InChI=1S/C22H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(24)26-20-19-25-21(2)23/h3-20H2,1-2H3

InChI Key

JSUVMLHNHUCJTE-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCC(=O)OCCOC(C)=O

InChI

InChI=1S/C22H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(24)26-20-19-25-21(2)23/h3-20H2,1-2H3

Property Name	Value
Molecular Formula	C22H42O4
Molecular Weight	370.31
AlogP	6.35
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	19.0
Polar Surface Area	52.6
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C22H42O4

Molecular Weight

370.31

AlogP

6.35

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

19.0

Polar Surface Area

52.6

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	22613-51-0
NORMAN SUSDAT
FDA SRS	K71M6R9N7E
PubChem	89768
ChemSpider	81026.0

Resources

Reference

CAS NUMBER

22613-51-0

NORMAN SUSDAT

FDA SRS

K71M6R9N7E

PubChem

89768

ChemSpider

81026.0

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

ACETYLATED GLYCOL STEARATE

Structure

Physicochemical Descriptors

Cross References