EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40241016

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40241016


InChI Key	FZRXTKKJZHXPKW-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CC)(CO)COC(=O)CCCCCCCCCCCCCCCCCCCCC
InChI	InChI=1S/C50H98O5/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-48(52)54-46-50(6-3,45-51)47-55-49(53)44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h51H,4-47H2,1-3H3

InChI Key

FZRXTKKJZHXPKW-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CC)(CO)COC(=O)CCCCCCCCCCCCCCCCCCCCC

InChI

InChI=1S/C50H98O5/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-48(52)54-46-50(6-3,45-51)47-55-49(53)44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h51H,4-47H2,1-3H3

Property Name	Value
Molecular Formula	C50H98O5
Molecular Weight	778.74
AlogP	16.11
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	46.0
Polar Surface Area	72.83
Heavy Atoms	55.0

Property Name

Value

Molecular Formula

C50H98O5

Molecular Weight

778.74

AlogP

16.11

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

46.0

Polar Surface Area

72.83

Heavy Atoms

55.0

Resources	Reference
CAS NUMBER	94201-61-3
NORMAN SUSDAT
PubChem	44148218
ChemSpider	21167151.0

Resources

Reference

CAS NUMBER

94201-61-3

NORMAN SUSDAT

PubChem

44148218

ChemSpider

21167151.0

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...

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Last update: Monday, 3 November 2025

2-ETHYL-2-(HYDROXYMETHYL)PROPANE-1,3-DIYL DIDOCOSANOATE

Structure

Physicochemical Descriptors

Cross References