EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	1VON4TX49E
EPA CompTox	DTXSID40937306

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

1VON4TX49E

EPA CompTox

DTXSID40937306


InChI Key	BMZOQYYROAVSAP-UHFFFAOYSA-N
Smiles	O=C(OC1CCCCC1)CCCCCCCCCCCCCCC
InChI	InChI=1/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-22(23)24-21-18-15-14-16-19-21/h21H,2-20H2,1H3

InChI Key

BMZOQYYROAVSAP-UHFFFAOYSA-N

Smiles

O=C(OC1CCCCC1)CCCCCCCCCCCCCCC

InChI

InChI=1/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-22(23)24-21-18-15-14-16-19-21/h21H,2-20H2,1H3

Property Name	Value
Molecular Formula	C22H42O2
Molecular Weight	338.32
AlogP	7.34
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	15.0
Polar Surface Area	26.3
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C22H42O2

Molecular Weight

338.32

AlogP

7.34

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

15.0

Polar Surface Area

26.3

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	1673-08-1
NORMAN SUSDAT
FDA SRS	1VON4TX49E
PubChem	74288

Resources

Reference

CAS NUMBER

1673-08-1

NORMAN SUSDAT

FDA SRS

1VON4TX49E

PubChem

74288

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

CYCLOHEXYL PALMITATE

Structure

Physicochemical Descriptors

Cross References