EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	84T2X52XS0
EPA CompTox	DTXSID00241017

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

84T2X52XS0

EPA CompTox

DTXSID00241017


InChI Key	GYNODFLZPXTEPN-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCCCCCCCCCCCCCCC
InChI	InChI=1S/C47H92O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(49)51-43-45(48)44-52-47(50)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h45,48H,3-44H2,1-2H3

InChI Key

GYNODFLZPXTEPN-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C47H92O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(49)51-43-45(48)44-52-47(50)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h45,48H,3-44H2,1-2H3

Property Name	Value
Molecular Formula	C47H92O5
Molecular Weight	736.69
AlogP	15.08
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	44.0
Polar Surface Area	72.83
Heavy Atoms	52.0

Property Name

Value

Molecular Formula

C47H92O5

Molecular Weight

736.69

AlogP

15.08

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

44.0

Polar Surface Area

72.83

Heavy Atoms

52.0

Resources	Reference
CAS NUMBER	94201-62-4
NORMAN SUSDAT
FDA SRS	84T2X52XS0
PubChem	9810617
ChemSpider	7986372.0

Resources

Reference

CAS NUMBER

94201-62-4

NORMAN SUSDAT

FDA SRS

84T2X52XS0

PubChem

9810617

ChemSpider

7986372.0

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

DOCOSANOIC ACID, 1,1'-(2-HYDROXY-1,3-PROPANEDIYL) ESTER

Structure

Physicochemical Descriptors

Cross References