EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	PLB95F606Q

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

PLB95F606Q


InChI Key	RZWIIPASKMUIAC-VQTJNVASSA-N
Smiles	CCCCCCCC[C@H]1OCCC[C@@H]1CCCCCCC
InChI	InChI=1S/C20H40O/c1-3-5-7-9-11-13-17-20-19(16-14-18-21-20)15-12-10-8-6-4-2/h19-20H,3-18H2,1-2H3/t19-,20+/m0/s1

InChI Key

RZWIIPASKMUIAC-VQTJNVASSA-N

Smiles

CCCCCCCC[C@H]1OCCC[C@@H]1CCCCCCC

InChI

InChI=1S/C20H40O/c1-3-5-7-9-11-13-17-20-19(16-14-18-21-20)15-12-10-8-6-4-2/h19-20H,3-18H2,1-2H3/t19-,20+/m0/s1

Property Name	Value
Molecular Formula	C20H40O1
Molecular Weight	296.31
AlogP	6.89
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	13.0
Polar Surface Area	9.23
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C20H40O1

Molecular Weight

296.31

AlogP

6.89

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

13.0

Polar Surface Area

9.23

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	66719-58-2
NORMAN SUSDAT
FDA SRS	PLB95F606Q

Resources

Reference

CAS NUMBER

66719-58-2

NORMAN SUSDAT

FDA SRS

PLB95F606Q

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

THROMBOXANE

Structure

Physicochemical Descriptors

Cross References