EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	FMD32E86EP
EPA CompTox	DTXSID0062769

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

FMD32E86EP

EPA CompTox

DTXSID0062769


InChI Key	NDOGLIPWGGRQCO-UHFFFAOYSA-N
Smiles	CCC(=O)CC(=O)C
InChI	InChI=1S/C6H10O2/c1-3-6(8)4-5(2)7/h3-4H2,1-2H3

InChI Key

NDOGLIPWGGRQCO-UHFFFAOYSA-N

Smiles

CCC(=O)CC(=O)C

InChI

InChI=1S/C6H10O2/c1-3-6(8)4-5(2)7/h3-4H2,1-2H3

Property Name	Value
Molecular Formula	C6H10O2
Molecular Weight	114.07
AlogP	0.94
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	34.14
Heavy Atoms	8.0

Property Name

Value

Molecular Formula

C6H10O2

Molecular Weight

114.07

AlogP

0.94

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

34.14

Heavy Atoms

8.0

Resources	Reference
CAS NUMBER	3002-24-2
NORMAN SUSDAT
FDA SRS	FMD32E86EP
PubChem	76355
ChemSpider	68832.0

Resources

Reference

CAS NUMBER

3002-24-2

NORMAN SUSDAT

FDA SRS

FMD32E86EP

PubChem

76355

ChemSpider

68832.0

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

2,4-HEXANEDIONE

Structure

Physicochemical Descriptors

Cross References