EcoDrugPlus


Synonyms	HQK-1001 Hqk-1001 Sodium 2,2 dimethylbutyrate Sodium 2,2-dimethylbutyrate
Status
Molecule Category	Salt-form
UNII	XKM99SPB5I

Synonyms

HQK-1001

Hqk-1001

Sodium 2,2 dimethylbutyrate

Sodium 2,2-dimethylbutyrate

Status

Molecule Category

Salt-form

UNII

XKM99SPB5I


InChI Key	OOPXYEYPPHJHSE-UHFFFAOYSA-M
Smiles	CCC(C)(C)C(=O)[O-].[Na+]
InChI	InChI=1S/C6H12O2.Na/c1-4-6(2,3)5(7)8;/h4H2,1-3H3,(H,7,8);/q;+1/p-1

InChI Key

OOPXYEYPPHJHSE-UHFFFAOYSA-M

Smiles

CCC(C)(C)C(=O)[O-].[Na+]

InChI

InChI=1S/C6H12O2.Na/c1-4-6(2,3)5(7)8;/h4H2,1-3H3,(H,7,8);/q;+1/p-1

Property Name	Value
Molecular Formula	C6H11NaO2
Molecular Weight	138.14
AlogP	1.51
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	37.3
Molecular species	ACID
Aromatic Rings	0.0
Heavy Atoms	8.0

Property Name

Value

Molecular Formula

C6H11NaO2

Molecular Weight

138.14

AlogP

1.51

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

37.3

Molecular species

ACID

Aromatic Rings

0.0

Heavy Atoms

8.0

Resources	Reference
ChEMBL	CHEMBL1650317
FDA SRS	XKM99SPB5I
PubChem	53247304
SureChEMBL	SCHEMBL1176121

Resources

Reference

ChEMBL

FDA SRS

PubChem

SureChEMBL

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

SODIUM 2,2-DIMETHYLBUTYRATE

Structure

Physicochemical Descriptors

Cross References