EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	888NTF35B2
EPA CompTox	DTXSID70202852

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

888NTF35B2

EPA CompTox

DTXSID70202852


InChI Key	OPZBFCHDGBPBRJ-UHFFFAOYSA-N
Smiles	CCCCCCC(=O)C(C)C
InChI	InChI=1S/C10H20O/c1-4-5-6-7-8-10(11)9(2)3/h9H,4-8H2,1-3H3

InChI Key

OPZBFCHDGBPBRJ-UHFFFAOYSA-N

Smiles

CCCCCCC(=O)C(C)C

InChI

InChI=1S/C10H20O/c1-4-5-6-7-8-10(11)9(2)3/h9H,4-8H2,1-3H3

Property Name	Value
Molecular Formula	C10H20O1
Molecular Weight	156.15
AlogP	3.18
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	17.07
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C10H20O1

Molecular Weight

156.15

AlogP

3.18

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

17.07

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	5445-31-8
NORMAN SUSDAT
FDA SRS	888NTF35B2
PubChem	79518
ChemSpider	71828.0

Resources

Reference

CAS NUMBER

5445-31-8

NORMAN SUSDAT

FDA SRS

888NTF35B2

PubChem

79518

ChemSpider

71828.0

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-METHYLNONAN-3-ONE

Structure

Physicochemical Descriptors

Cross References