EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Y5UD2Y63N6
EPA CompTox	DTXSID10238958

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Y5UD2Y63N6

EPA CompTox

DTXSID10238958


InChI Key	ODSKXCNVESXQCZ-UHFFFAOYSA-N
Smiles	CCCCCC(=O)C(C)C
InChI	InChI=1S/C9H18O/c1-4-5-6-7-9(10)8(2)3/h8H,4-7H2,1-3H3

InChI Key

ODSKXCNVESXQCZ-UHFFFAOYSA-N

Smiles

CCCCCC(=O)C(C)C

InChI

InChI=1S/C9H18O/c1-4-5-6-7-9(10)8(2)3/h8H,4-7H2,1-3H3

Property Name	Value
Molecular Formula	C9H18O1
Molecular Weight	142.14
AlogP	2.79
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	17.07
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C9H18O1

Molecular Weight

142.14

AlogP

2.79

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

17.07

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	923-28-4
NORMAN SUSDAT
FDA SRS	Y5UD2Y63N6
PubChem	70209
ChemSpider	63395.0

Resources

Reference

CAS NUMBER

923-28-4

NORMAN SUSDAT

FDA SRS

Y5UD2Y63N6

PubChem

70209

ChemSpider

63395.0

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-METHYLOCTAN-3-ONE

Structure

Physicochemical Descriptors

Cross References