EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Salt-form
UNII	H1184Z2WZR
EPA CompTox	DTXSID70890758

Keyword(s):

Food Contact Chemicals

Molecule Category

Salt-form

UNII

H1184Z2WZR

EPA CompTox

DTXSID70890758


InChI Key	LSFBQOPXRBJSSI-UHFFFAOYSA-L
Smiles	[Ca+2].CCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCC(=O)[O-]
InChI	InChI=1/2C14H28O2.Ca/c21-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16;/h22-13H2,1H3,(H,15,16);/q;;+2/p-2

InChI Key

LSFBQOPXRBJSSI-UHFFFAOYSA-L

Smiles

[Ca+2].CCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCC(=O)[O-]

InChI

InChI=1/2C14H28O2.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16;/h2*2-13H2,1H3,(H,15,16);/q;;+2/p-2

Property Name	Value
Molecular Formula	C28H54CaO4
Molecular Weight	494.36
AlogP	6.49
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	24.0
Polar Surface Area	80.26
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C28H54CaO4

Molecular Weight

494.36

AlogP

6.49

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

24.0

Polar Surface Area

80.26

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	15284-51-2
NORMAN SUSDAT
FDA SRS	H1184Z2WZR

Resources

Reference

CAS NUMBER

15284-51-2

NORMAN SUSDAT

FDA SRS

H1184Z2WZR

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

CALCIUM MYRISTATE

Structure

Physicochemical Descriptors

Cross References