EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3I1VDR4QHW
EPA CompTox	DTXSID50210753

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3I1VDR4QHW

EPA CompTox

DTXSID50210753


InChI Key	KFBXUKHERGLHLG-UHFFFAOYSA-N
Smiles	CCCCCC(=O)CC(=O)C
InChI	InChI=1S/C9H16O2/c1-3-4-5-6-9(11)7-8(2)10/h3-7H2,1-2H3

InChI Key

KFBXUKHERGLHLG-UHFFFAOYSA-N

Smiles

CCCCCC(=O)CC(=O)C

InChI

InChI=1S/C9H16O2/c1-3-4-5-6-9(11)7-8(2)10/h3-7H2,1-2H3

Property Name	Value
Molecular Formula	C9H16O2
Molecular Weight	156.12
AlogP	2.11
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	34.14
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C9H16O2

Molecular Weight

156.12

AlogP

2.11

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

34.14

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	6175-23-1
NORMAN SUSDAT
FDA SRS	3I1VDR4QHW
PubChem	80314
ChemSpider	72551.0

Resources

Reference

CAS NUMBER

6175-23-1

NORMAN SUSDAT

FDA SRS

3I1VDR4QHW

PubChem

80314

ChemSpider

72551.0

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

NONANE-2,4-DIONE

Structure

Physicochemical Descriptors

Cross References