EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8OM3O3YPML

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8OM3O3YPML


InChI Key	RWKSBJVOQGKDFZ-UHFFFAOYSA-N
Smiles	CC(C)CCCCCCCCCCCCCCCOC(=O)C(C)O
InChI	InChI=1S/C21H42O3/c1-19(2)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-24-21(23)20(3)22/h19-20,22H,4-18H2,1-3H3

InChI Key

RWKSBJVOQGKDFZ-UHFFFAOYSA-N

Smiles

CC(C)CCCCCCCCCCCCCCCOC(=O)C(C)O

InChI

InChI=1S/C21H42O3/c1-19(2)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-24-21(23)20(3)22/h19-20,22H,4-18H2,1-3H3

Property Name	Value
Molecular Formula	C21H42O3
Molecular Weight	342.31
AlogP	6.03
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	17.0
Polar Surface Area	46.53
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C21H42O3

Molecular Weight

342.31

AlogP

6.03

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

17.0

Polar Surface Area

46.53

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	42131-28-2
NORMAN SUSDAT
FDA SRS	8OM3O3YPML
PubChem	6451828
ChemSpider	4954279.0

Resources

Reference

CAS NUMBER

42131-28-2

NORMAN SUSDAT

FDA SRS

8OM3O3YPML

PubChem

6451828

ChemSpider

4954279.0

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

ISOSTEARYL LACTATE

Structure

Physicochemical Descriptors

Cross References