EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	53C97244OY

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

53C97244OY


InChI Key	CQGDJYVHVNYIMQ-GHTZIAJQSA-N
Smiles	O=C(COC=1C=CC=CC1)CCC2CCC(=O)C2CCCCCCCO
InChI	InChI=1/C22H32O4/c23-16-8-3-1-2-7-11-21-18(13-15-22(21)25)12-14-19(24)17-26-20-9-5-4-6-10-20/h4-6,9-10,18,21,23H,1-3,7-8,11-17H2

InChI Key

CQGDJYVHVNYIMQ-GHTZIAJQSA-N

Smiles

O=C(COC=1C=CC=CC1)CCC2CCC(=O)C2CCCCCCCO

InChI

InChI=1/C22H32O4/c23-16-8-3-1-2-7-11-21-18(13-15-22(21)25)12-14-19(24)17-26-20-9-5-4-6-10-20/h4-6,9-10,18,21,23H,1-3,7-8,11-17H2

Property Name	Value
Molecular Formula	C22H32O4
Molecular Weight	360.23
AlogP	4.34
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	13.0
Polar Surface Area	63.6
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C22H32O4

Molecular Weight

360.23

AlogP

4.34

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

13.0

Polar Surface Area

63.6

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	69648-40-4
NORMAN SUSDAT
FDA SRS	53C97244OY
PubChem	71981

Resources

Reference

CAS NUMBER

69648-40-4

NORMAN SUSDAT

FDA SRS

53C97244OY

PubChem

71981

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

OXOPROSTOL

Structure

Physicochemical Descriptors

Cross References