EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	HHU24873T9
EPA CompTox	DTXSID30866838

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

HHU24873T9

EPA CompTox

DTXSID30866838


InChI Key	BSLAGKJAUWCLKK-UHFFFAOYSA-N
Smiles	CC(CCC=C(C)C)C1CCC(=O)O1
InChI	InChI=1S/C12H20O2/c1-9(2)5-4-6-10(3)11-7-8-12(13)14-11/h5,10-11H,4,6-8H2,1-3H3

InChI Key

BSLAGKJAUWCLKK-UHFFFAOYSA-N

Smiles

CC(CCC=C(C)C)C1CCC(=O)O1

InChI

InChI=1S/C12H20O2/c1-9(2)5-4-6-10(3)11-7-8-12(13)14-11/h5,10-11H,4,6-8H2,1-3H3

Property Name	Value
Molecular Formula	C12H20O2
Molecular Weight	196.15
AlogP	3.07
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	26.3
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C12H20O2

Molecular Weight

196.15

AlogP

3.07

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

26.3

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	61099-53-4
NORMAN SUSDAT
FDA SRS	HHU24873T9
PubChem	108533
ChemSpider	97588.0

Resources

Reference

CAS NUMBER

61099-53-4

NORMAN SUSDAT

FDA SRS

HHU24873T9

PubChem

108533

ChemSpider

97588.0

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

2(3H)-FURANONE, 5-(1,5-DIMETHYL-4-HEXEN-1-YL)DIHYDRO-

Structure

Physicochemical Descriptors

Cross References