EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	O2C2MN32O6
EPA CompTox	DTXSID10208272

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

O2C2MN32O6

EPA CompTox

DTXSID10208272


InChI Key	RHSNXMNVSLEULC-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCOCCOC(=O)CCCCCCCCCCCCC
InChI	InChI=1S/C30H60O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32-28-29-33-30(31)26-24-22-20-18-16-14-12-10-8-6-4-2/h3-29H2,1-2H3

InChI Key

RHSNXMNVSLEULC-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCOCCOC(=O)CCCCCCCCCCCCC

InChI

InChI=1S/C30H60O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32-28-29-33-30(31)26-24-22-20-18-16-14-12-10-8-6-4-2/h3-29H2,1-2H3

Property Name	Value
Molecular Formula	C30H60O3
Molecular Weight	468.45
AlogP	9.95
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	28.0
Polar Surface Area	35.53
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C30H60O3

Molecular Weight

468.45

AlogP

9.95

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

28.0

Polar Surface Area

35.53

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	59599-55-2
NORMAN SUSDAT
FDA SRS	O2C2MN32O6
PubChem	174878
ChemSpider	152498.0

Resources

Reference

CAS NUMBER

59599-55-2

NORMAN SUSDAT

FDA SRS

O2C2MN32O6

PubChem

174878

ChemSpider

152498.0

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

MYRETH-3 MYRISTATE

Structure

Physicochemical Descriptors

Cross References