EcoDrugPlus


Keyword(s):	Drinking Water Chemicals ; Natural Toxins
Molecule Category	Free-form
UNII	4IK578SA7Z
EPA CompTox	DTXSID001029520

Keyword(s):

Drinking Water Chemicals ; Natural Toxins

Molecule Category

Free-form

UNII

4IK578SA7Z

EPA CompTox

DTXSID001029520


InChI Key	HRYLQFBHBWLLLL-AHNJNIBGSA-N
Smiles	C/C/1=CCC/C(=C/[C@@H]2[C@@H](CC1)C(=C)C(=O)O2)/C
InChI	InChI=1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h5,9,13-14H,3-4,6-8H2,1-2H3/b10-5+,11-9+/t13-,14+/m0/s1

InChI Key

HRYLQFBHBWLLLL-AHNJNIBGSA-N

Smiles

C/C/1=CCC/C(=C/[C@@H]2[C@@H](CC1)C(=C)C(=O)O2)/C

InChI

InChI=1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h5,9,13-14H,3-4,6-8H2,1-2H3/b10-5+,11-9+/t13-,14+/m0/s1

Property Name	Value
Molecular Formula	C15H20O2
Molecular Weight	232.15
AlogP	3.55
Hydrogen Bond Acceptor	2.0
Polar Surface Area	26.3
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C15H20O2

Molecular Weight

232.15

AlogP

3.55

Hydrogen Bond Acceptor

2.0

Polar Surface Area

26.3

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	553-21-9
NORMAN SUSDAT
FDA SRS	4IK578SA7Z
PubChem	5281437
ChemSpider	4444782.0

Resources

Reference

CAS NUMBER

553-21-9

NORMAN SUSDAT

FDA SRS

4IK578SA7Z

PubChem

5281437

ChemSpider

4444782.0

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...

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Last update: Monday, 3 November 2025

COSTUNOLIDE

Structure

Physicochemical Descriptors

Cross References