EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90869042

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90869042


InChI Key	XMFXBMLFOSSELI-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)OCC(CCCCCCCC)CCCCCCCCCC
InChI	InChI=1S/C56H110O4/c1-5-9-13-17-20-22-23-24-25-26-27-28-34-39-45-51-56(58)60-54(48-42-16-12-8-4)49-43-37-32-29-30-33-38-44-50-55(57)59-52-53(46-40-35-19-15-11-7-3)47-41-36-31-21-18-14-10-6-2/h53-54H,5-52H2,1-4H3

InChI Key

XMFXBMLFOSSELI-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)OCC(CCCCCCCC)CCCCCCCCCC

InChI

InChI=1S/C56H110O4/c1-5-9-13-17-20-22-23-24-25-26-27-28-34-39-45-51-56(58)60-54(48-42-16-12-8-4)49-43-37-32-29-30-33-38-44-50-55(57)59-52-53(46-40-35-19-15-11-7-3)47-41-36-31-21-18-14-10-6-2/h53-54H,5-52H2,1-4H3

Property Name	Value
Molecular Formula	C56H110O4
Molecular Weight	846.84
AlogP	19.47
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	51.0
Polar Surface Area	52.6
Heavy Atoms	60.0

Property Name

Value

Molecular Formula

C56H110O4

Molecular Weight

846.84

AlogP

19.47

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

51.0

Polar Surface Area

52.6

Heavy Atoms

60.0

Resources	Reference
CAS NUMBER	90052-75-8
NORMAN SUSDAT
PubChem	174782
ChemSpider	152414.0

Resources

Reference

CAS NUMBER

90052-75-8

NORMAN SUSDAT

PubChem

174782

ChemSpider

152414.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

OCTADECANOIC ACID, 12-[(1-OXOOCTADECYL)OXY]-, 2-OCTYLDODECYL ESTER

Structure

Physicochemical Descriptors

Cross References