EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	P4CEK3495O

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

P4CEK3495O


InChI Key	JIWBIWFOSCKQMA-LTKCOYKYSA-N
Smiles	C(C=C/CC)C=C/CC=C/CC=C/CCCCC(=O)O
InChI	InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10,12-13H,2,5,8,11,14-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-,13-12-

InChI Key

JIWBIWFOSCKQMA-LTKCOYKYSA-N

Smiles

C(C=C/CC)C=C/CC=C/CC=C/CCCCC(=O)O

InChI

InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10,12-13H,2,5,8,11,14-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-,13-12-

Property Name	Value
Molecular Formula	C18H28O2
Molecular Weight	276.21
AlogP	5.44
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	12.0
Polar Surface Area	37.3
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C18H28O2

Molecular Weight

276.21

AlogP

5.44

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

12.0

Polar Surface Area

37.3

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	20290-75-9
NORMAN SUSDAT
FDA SRS	P4CEK3495O
PubChem	5312508
ChemSpider	4471933.0

Resources

Reference

CAS NUMBER

20290-75-9

NORMAN SUSDAT

FDA SRS

P4CEK3495O

PubChem

5312508

ChemSpider

4471933.0

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

STEARIDONIC ACID

Structure

Physicochemical Descriptors

Cross References