EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6B4Z8AN52W
EPA CompTox	DTXSID90181216

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6B4Z8AN52W

EPA CompTox

DTXSID90181216


InChI Key	ITNVNJXRNZATAY-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCCC(=O)OCCCC
InChI	InChI=1S/C23H46O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(24)25-22-6-4-2/h3-22H2,1-2H3

InChI Key

ITNVNJXRNZATAY-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCCC(=O)OCCCC

InChI

InChI=1S/C23H46O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(24)25-22-6-4-2/h3-22H2,1-2H3

Property Name	Value
Molecular Formula	C23H46O2
Molecular Weight	354.35
AlogP	7.98
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	20.0
Polar Surface Area	26.3
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C23H46O2

Molecular Weight

354.35

AlogP

7.98

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

20.0

Polar Surface Area

26.3

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	26718-87-6
NORMAN SUSDAT
FDA SRS	6B4Z8AN52W
PubChem	3015296
ChemSpider	2283461.0

Resources

Reference

CAS NUMBER

26718-87-6

NORMAN SUSDAT

FDA SRS

6B4Z8AN52W

PubChem

3015296

ChemSpider

2283461.0

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

BUTYL NONADECAN-1-OATE

Structure

Physicochemical Descriptors

Cross References