EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	254BX4O0JU
EPA CompTox	DTXSID70904687

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

254BX4O0JU

EPA CompTox

DTXSID70904687


InChI Key	UOFXSBOAZYCBAV-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCC(=O)OCCCCCCCC(C)C
InChI	InChI=1S/C22H44O2/c1-4-5-6-7-8-9-10-13-16-19-22(23)24-20-17-14-11-12-15-18-21(2)3/h21H,4-20H2,1-3H3

InChI Key

UOFXSBOAZYCBAV-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCC(=O)OCCCCCCCC(C)C

InChI

InChI=1S/C22H44O2/c1-4-5-6-7-8-9-10-13-16-19-22(23)24-20-17-14-11-12-15-18-21(2)3/h21H,4-20H2,1-3H3

Property Name	Value
Molecular Formula	C22H44O2
Molecular Weight	340.33
AlogP	7.45
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	18.0
Polar Surface Area	26.3
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C22H44O2

Molecular Weight

340.33

AlogP

7.45

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

18.0

Polar Surface Area

26.3

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	94247-10-6
NORMAN SUSDAT
FDA SRS	254BX4O0JU
PubChem	22020498
ChemSpider	10756990.0

Resources

Reference

CAS NUMBER

94247-10-6

NORMAN SUSDAT

FDA SRS

254BX4O0JU

PubChem

22020498

ChemSpider

10756990.0

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

ISODECYL LAURATE

Structure

Physicochemical Descriptors

Cross References