EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2CN8UU4ZYY
EPA CompTox	DTXSID10161934

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2CN8UU4ZYY

EPA CompTox

DTXSID10161934


InChI Key	OHXVNPLQCLJGEX-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC
InChI	InChI=1S/C56H112O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-33-35-37-39-41-43-45-47-49-51-53-55-58-56(57)54-52-50-48-46-44-42-40-38-36-34-32-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-55H2,1-2H3

InChI Key

OHXVNPLQCLJGEX-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC

InChI

InChI=1S/C56H112O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-33-35-37-39-41-43-45-47-49-51-53-55-58-56(57)54-52-50-48-46-44-42-40-38-36-34-32-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-55H2,1-2H3

Property Name	Value
Molecular Formula	C56H112O2
Molecular Weight	816.87
AlogP	20.85
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	53.0
Polar Surface Area	26.3
Heavy Atoms	58.0

Property Name

Value

Molecular Formula

C56H112O2

Molecular Weight

816.87

AlogP

20.85

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

53.0

Polar Surface Area

26.3

Heavy Atoms

58.0

Resources	Reference
CAS NUMBER	14206-01-0
NORMAN SUSDAT
FDA SRS	2CN8UU4ZYY
PubChem	84258
ChemSpider	76015.0

Resources

Reference

CAS NUMBER

14206-01-0

NORMAN SUSDAT

FDA SRS

2CN8UU4ZYY

PubChem

84258

ChemSpider

76015.0

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

MARSILIN

Structure

Physicochemical Descriptors

Cross References