EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6B2YN5MKP4
EPA CompTox	DTXSID70201522

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6B2YN5MKP4

EPA CompTox

DTXSID70201522


InChI Key	DDCLOUWVUPDZCM-UHFFFAOYSA-N
Smiles	CCCC(=O)CC(=O)CC(C)C
InChI	InChI=1S/C10H18O2/c1-4-5-9(11)7-10(12)6-8(2)3/h8H,4-7H2,1-3H3

InChI Key

DDCLOUWVUPDZCM-UHFFFAOYSA-N

Smiles

CCCC(=O)CC(=O)CC(C)C

InChI

InChI=1S/C10H18O2/c1-4-5-9(11)7-10(12)6-8(2)3/h8H,4-7H2,1-3H3

Property Name	Value
Molecular Formula	C10H18O2
Molecular Weight	170.13
AlogP	2.36
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	34.14
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C10H18O2

Molecular Weight

170.13

AlogP

2.36

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

34.14

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	5336-74-3
NORMAN SUSDAT
FDA SRS	6B2YN5MKP4
PubChem	79261
ChemSpider	71586.0

Resources

Reference

CAS NUMBER

5336-74-3

NORMAN SUSDAT

FDA SRS

6B2YN5MKP4

PubChem

79261

ChemSpider

71586.0

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-METHYLNONANE-4,6-DIONE

Structure

Physicochemical Descriptors

Cross References