EcoDrugPlus


Keyword(s):	Drinking Water Chemicals ; Plastic additives ; Food Contact Chemicals
Molecule Category	Salt-form
UNII	51Z39PY5Z8
EPA CompTox	DTXSID4044583

Keyword(s):

Drinking Water Chemicals ; Plastic additives ; Food Contact Chemicals

Molecule Category

Salt-form

UNII

51Z39PY5Z8

EPA CompTox

DTXSID4044583


InChI Key	CGRKYEALWSRNJS-UHFFFAOYSA-N
Smiles	[Na+].[O-]C(C)(C)CC
InChI	InChI=1/C5H11O.Na/c1-4-5(2,3)6;/h4H2,1-3H3;/q-1;+1

InChI Key

CGRKYEALWSRNJS-UHFFFAOYSA-N

Smiles

[Na+].[O-]C(C)(C)CC

InChI

InChI=1/C5H11O.Na/c1-4-5(2,3)6;/h4H2,1-3H3;/q-1;+1

Property Name	Value
Molecular Formula	C5H12O
Molecular Weight	110.07
AlogP	-2.46
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	23.06
Heavy Atoms	7.0

Property Name

Value

Molecular Formula

C5H12O

Molecular Weight

110.07

AlogP

-2.46

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

23.06

Heavy Atoms

7.0

Resources	Reference
CAS NUMBER	14593-46-5
NORMAN SUSDAT
FDA SRS	51Z39PY5Z8
PubChem	6405

Resources

Reference

CAS NUMBER

14593-46-5

NORMAN SUSDAT

FDA SRS

51Z39PY5Z8

PubChem

6405

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-METHYLBUTAN-2-OLATE

Structure

Physicochemical Descriptors

Cross References