EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10240490

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10240490


InChI Key	XVKLFAFJGQHUGZ-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCC(=O)OCC(C)(CO)CO
InChI	InChI=1S/C23H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(26)27-21-23(2,19-24)20-25/h24-25H,3-21H2,1-2H3

InChI Key

XVKLFAFJGQHUGZ-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCC(=O)OCC(C)(CO)CO

InChI

InChI=1S/C23H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(26)27-21-23(2,19-24)20-25/h24-25H,3-21H2,1-2H3

Property Name	Value
Molecular Formula	C23H46O4
Molecular Weight	386.34
AlogP	5.78
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	20.0
Polar Surface Area	66.76
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C23H46O4

Molecular Weight

386.34

AlogP

5.78

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

20.0

Polar Surface Area

66.76

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	94088-83-2
NORMAN SUSDAT
PubChem	6455786
ChemSpider	2289689.0

Resources

Reference

CAS NUMBER

94088-83-2

NORMAN SUSDAT

PubChem

6455786

ChemSpider

2289689.0

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

3-HYDROXY-2-(HYDROXYMETHYL)-2-METHYLPROPYL STEARATE

Structure

Physicochemical Descriptors

Cross References