EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	QQA5MG626B
EPA CompTox	DTXSID2063133

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

QQA5MG626B

EPA CompTox

DTXSID2063133


InChI Key	GSKOWRJEBKQTKZ-UHFFFAOYSA-N
Smiles	CC(C)(O)CC(=O)CC(C)(C)O
InChI	InChI=1S/C9H18O3/c1-8(2,11)5-7(10)6-9(3,4)12/h11-12H,5-6H2,1-4H3

InChI Key

GSKOWRJEBKQTKZ-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C9H18O3/c1-8(2,11)5-7(10)6-9(3,4)12/h11-12H,5-6H2,1-4H3

Property Name	Value
Molecular Formula	C9H18O3
Molecular Weight	174.13
AlogP	0.88
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	57.53
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C9H18O3

Molecular Weight

174.13

AlogP

0.88

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

57.53

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	3682-91-5
NORMAN SUSDAT
FDA SRS	QQA5MG626B
PubChem	77259
ChemSpider	69683.0

Resources

Reference

CAS NUMBER

3682-91-5

NORMAN SUSDAT

FDA SRS

QQA5MG626B

PubChem

77259

ChemSpider

69683.0

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...

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Last update: Monday, 3 November 2025

2,6-DIHYDROXY-2,6-DIMETHYL-4-HEPTANONE

Structure

Physicochemical Descriptors

Cross References