EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	B8N3FPT38H
EPA CompTox	DTXSID80234462

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

B8N3FPT38H

EPA CompTox

DTXSID80234462


InChI Key	FYOGVGKALAEVBF-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCCCCCC(=O)OCc1ccccc1
InChI	InChI=1S/C29H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-29(30)31-27-28-24-21-20-22-25-28/h20-22,24-25H,2-19,23,26-27H2,1H3

InChI Key

FYOGVGKALAEVBF-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCCCCCC(=O)OCc1ccccc1

InChI

InChI=1S/C29H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-29(30)31-27-28-24-21-20-22-25-28/h20-22,24-25H,2-19,23,26-27H2,1H3

Property Name	Value
Molecular Formula	C29H50O2
Molecular Weight	430.38
AlogP	9.55
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	22.0
Polar Surface Area	26.3
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C29H50O2

Molecular Weight

430.38

AlogP

9.55

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

22.0

Polar Surface Area

26.3

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	85263-74-7
NORMAN SUSDAT
FDA SRS	B8N3FPT38H
PubChem	3020589
ChemSpider	2287438.0

Resources

Reference

CAS NUMBER

85263-74-7

NORMAN SUSDAT

FDA SRS

B8N3FPT38H

PubChem

3020589

ChemSpider

2287438.0

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

BENZYL DOCOSANOATE

Structure

Physicochemical Descriptors

Cross References