EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID90191698

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID90191698


InChI Key	WWTULTKUWBKVGV-UHFFFAOYSA-M
Smiles	[K+].COC(=O)CC(=O)[O-]
InChI	InChI=1S/C4H6O4/c1-8-4(7)2-3(5)6/h2H2,1H3,(H,5,6)

InChI Key

WWTULTKUWBKVGV-UHFFFAOYSA-M

Smiles

[K+].COC(=O)CC(=O)[O-]

InChI

InChI=1S/C4H6O4/c1-8-4(7)2-3(5)6/h2H2,1H3,(H,5,6)

Property Name	Value
Molecular Formula	C4H6O4
Molecular Weight	118.03
AlogP	-0.37
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	63.6
Heavy Atoms	8.0

Property Name

Value

Molecular Formula

C4H6O4

Molecular Weight

118.03

AlogP

-0.37

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

63.6

Heavy Atoms

8.0

Resources	Reference
CAS NUMBER	38330-80-2
NORMAN SUSDAT
PubChem	2724687
ChemSpider	2006809.0

Resources

Reference

CAS NUMBER

38330-80-2

NORMAN SUSDAT

PubChem

2724687

ChemSpider

2006809.0

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

POTASSIUM METHYL MALONATE

Structure

Physicochemical Descriptors

Cross References