EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	O02SWY8981
EPA CompTox	DTXSID501021602

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

O02SWY8981

EPA CompTox

DTXSID501021602


InChI Key	GNIYHUSSKSFYBD-MFZPGRHISA-N
Smiles	CCCCC[C@@](C)(O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC=C=CCCC(=O)OC
InChI	InChI=1S/C22H36O5/c1-4-5-10-14-22(2,26)15-13-18-17(19(23)16-20(18)24)11-8-6-7-9-12-21(25)27-3/h7-8,13,15,17-20,23-24,26H,4-5,9-12,14,16H2,1-3H3/b15-13+/t6?,17-,18-,19+,20-,22-/m1/s1

InChI Key

GNIYHUSSKSFYBD-MFZPGRHISA-N

Smiles

CCCCC[C@@](C)(O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC=C=CCCC(=O)OC

InChI

InChI=1S/C22H36O5/c1-4-5-10-14-22(2,26)15-13-18-17(19(23)16-20(18)24)11-8-6-7-9-12-21(25)27-3/h7-8,13,15,17-20,23-24,26H,4-5,9-12,14,16H2,1-3H3/b15-13+/t6?,17-,18-,19+,20-,22-/m1/s1

Property Name	Value
Molecular Formula	C22H36O5
Molecular Weight	380.26
AlogP	3.29
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	11.0
Polar Surface Area	86.99
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C22H36O5

Molecular Weight

380.26

AlogP

3.29

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

11.0

Polar Surface Area

86.99

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	54120-61-5
NORMAN SUSDAT
FDA SRS	O02SWY8981
PubChem	6436031
ChemSpider	4940711.0

Resources

Reference

CAS NUMBER

54120-61-5

NORMAN SUSDAT

FDA SRS

O02SWY8981

PubChem

6436031

ChemSpider

4940711.0

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...

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

Last update: Monday, 3 November 2025

PROSTALENE

Structure

Physicochemical Descriptors

Cross References