EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	X3V3247O54
EPA CompTox	DTXSID4068375

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

X3V3247O54

EPA CompTox

DTXSID4068375


InChI Key	GULIJHQUYGTWSO-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCC
InChI	InChI=1S/C28H56O2/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28(29)30-27-25-23-21-19-14-12-10-8-6-4-2/h3-27H2,1-2H3

InChI Key

GULIJHQUYGTWSO-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCC

InChI

InChI=1S/C28H56O2/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28(29)30-27-25-23-21-19-14-12-10-8-6-4-2/h3-27H2,1-2H3

Property Name	Value
Molecular Formula	C28H56O2
Molecular Weight	424.43
AlogP	9.93
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	25.0
Polar Surface Area	26.3
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C28H56O2

Molecular Weight

424.43

AlogP

9.93

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

25.0

Polar Surface Area

26.3

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	42232-29-1
NORMAN SUSDAT
FDA SRS	X3V3247O54
PubChem	110202
ChemSpider	98951.0

Resources

Reference

CAS NUMBER

42232-29-1

NORMAN SUSDAT

FDA SRS

X3V3247O54

PubChem

110202

ChemSpider

98951.0

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

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Structure

Physicochemical Descriptors

Cross References