EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Salt-form


InChI Key	KDHCLHULPPOIFW-UHFFFAOYSA-N
Smiles	[OH-].[Na+].CCCCCCCCCCCCC[C+]1N(CCO)CCN1CC([O-])=O
InChI	InChI=1S/C20H38N2O3.Na.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-19-21(16-17-23)14-15-22(19)18-20(24)25;;/h23H,2-18H2,1H3;;1H2/q;+1;/p-1

InChI Key

KDHCLHULPPOIFW-UHFFFAOYSA-N

Smiles

[OH-].[Na+].CCCCCCCCCCCCC[C+]1N(CCO)CCN1CC([O-])=O

InChI

InChI=1S/C20H38N2O3.Na.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-19-21(16-17-23)14-15-22(19)18-20(24)25;;/h23H,2-18H2,1H3;;1H2/q;+1;/p-1

Property Name	Value
Molecular Formula	C20H40N2O3
Molecular Weight	394.28
AlogP	-1.02
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	16.0
Polar Surface Area	96.61
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C20H40N2O3

Molecular Weight

394.28

AlogP

-1.02

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

16.0

Polar Surface Area

96.61

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	68647-45-0
NORMAN SUSDAT
ChemSpider	21166072.0

Resources

Reference

CAS NUMBER

68647-45-0

NORMAN SUSDAT

ChemSpider

21166072.0

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

SODIUM MYRISTOAM- PHOACETATE

Structure

Physicochemical Descriptors

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