EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	DDP5663XVR
EPA CompTox	DTXSID2041541

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

DDP5663XVR

EPA CompTox

DTXSID2041541


InChI Key	JQCWLRHNAHIIGW-UHFFFAOYSA-N
Smiles	CC(C)CCC(=O)CCC(C)C
InChI	InChI=1S/C11H22O/c1-9(2)5-7-11(12)8-6-10(3)4/h9-10H,5-8H2,1-4H3

InChI Key

JQCWLRHNAHIIGW-UHFFFAOYSA-N

Smiles

CC(C)CCC(=O)CCC(C)C

InChI

InChI=1S/C11H22O/c1-9(2)5-7-11(12)8-6-10(3)4/h9-10H,5-8H2,1-4H3

Property Name	Value
Molecular Formula	C11H22O1
Molecular Weight	170.17
AlogP	3.43
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	17.07
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C11H22O1

Molecular Weight

170.17

AlogP

3.43

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

17.07

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	2050-99-9
NORMAN SUSDAT
FDA SRS	DDP5663XVR
PubChem	62421
ChemSpider	56206.0

Resources

Reference

CAS NUMBER

2050-99-9

NORMAN SUSDAT

FDA SRS

DDP5663XVR

PubChem

62421

ChemSpider

56206.0

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

2,8-DIMETHYLNONAN-5-ONE

Structure

Physicochemical Descriptors

Cross References