EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80443557

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80443557


InChI Key	UVVWQQKSNZLUQA-UHFFFAOYSA-N
Smiles	CCCCCCCC(=O)C1=C(C=C(C=C1CC(=O)OCC)O)O
InChI	InChI=1S/C18H26O5/c1-3-5-6-7-8-9-15(20)18-13(11-17(22)23-4-2)10-14(19)12-16(18)21/h10,12,19,21H,3-9,11H2,1-2H3

InChI Key

UVVWQQKSNZLUQA-UHFFFAOYSA-N

Smiles

CCCCCCCC(=O)C1=C(C=C(C=C1CC(=O)OCC)O)O

InChI

InChI=1S/C18H26O5/c1-3-5-6-7-8-9-15(20)18-13(11-17(22)23-4-2)10-14(19)12-16(18)21/h10,12,19,21H,3-9,11H2,1-2H3

Property Name	Value
Molecular Formula	C18H26O5
Molecular Weight	322.18
AlogP	3.75
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	10.0
Polar Surface Area	83.83
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C18H26O5

Molecular Weight

322.18

AlogP

3.75

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

10.0

Polar Surface Area

83.83

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	321661-62-5
NORMAN SUSDAT
PubChem	10687292
ChemSpider	8862638.0

Resources

Reference

CAS NUMBER

321661-62-5

NORMAN SUSDAT

PubChem

10687292

ChemSpider

8862638.0

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, 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

CYTOSPORONE B

Structure

Physicochemical Descriptors

Cross References