EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70233808

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70233808


InChI Key	YALQPLPKVALUTE-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCOC(=O)CCCCCC(C)C
InChI	InChI=1S/C23H46O2/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-25-23(24)20-17-15-16-19-22(2)3/h22H,4-21H2,1-3H3

InChI Key

YALQPLPKVALUTE-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCOC(=O)CCCCCC(C)C

InChI

InChI=1S/C23H46O2/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-25-23(24)20-17-15-16-19-22(2)3/h22H,4-21H2,1-3H3

Property Name	Value
Molecular Formula	C23H46O2
Molecular Weight	354.35
AlogP	7.84
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	19.0
Polar Surface Area	26.3
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C23H46O2

Molecular Weight

354.35

AlogP

7.84

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

19.0

Polar Surface Area

26.3

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	84777-62-8
NORMAN SUSDAT
PubChem	44151333
ChemSpider	31150032.0

Resources

Reference

CAS NUMBER

84777-62-8

NORMAN SUSDAT

PubChem

44151333

ChemSpider

31150032.0

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

TETRADECYL ISONONANOATE

Structure

Physicochemical Descriptors

Cross References