EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	42UT7NR38P
EPA CompTox	DTXSID50176946

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

42UT7NR38P

EPA CompTox

DTXSID50176946


InChI Key	SIRGJSXHZWCMOB-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCC
InChI	InChI=1S/C34H68O2/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-33-36-34(35)32-30-28-26-24-22-14-12-10-8-6-4-2/h3-33H2,1-2H3

InChI Key

SIRGJSXHZWCMOB-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCC

InChI

InChI=1S/C34H68O2/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-33-36-34(35)32-30-28-26-24-22-14-12-10-8-6-4-2/h3-33H2,1-2H3

Property Name	Value
Molecular Formula	C34H68O2
Molecular Weight	508.52
AlogP	12.27
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	31.0
Polar Surface Area	26.3
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C34H68O2

Molecular Weight

508.52

AlogP

12.27

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

31.0

Polar Surface Area

26.3

Heavy Atoms

36.0

Resources	Reference
CAS NUMBER	22413-00-9
NORMAN SUSDAT
FDA SRS	42UT7NR38P
PubChem	89701
ChemSpider	80961.0

Resources

Reference

CAS NUMBER

22413-00-9

NORMAN SUSDAT

FDA SRS

42UT7NR38P

PubChem

89701

ChemSpider

80961.0

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

ICOSYL MYRISTATE

Structure

Physicochemical Descriptors

Cross References