EcoDrugPlus


Keyword(s):	Plastic additives ; Food Contact Chemicals
Molecule Category	Salt-form
UNII	776XM7047L
EPA CompTox	DTXSID7027419

Keyword(s):

Plastic additives ; Food Contact Chemicals

Molecule Category

Salt-form

UNII

776XM7047L

EPA CompTox

DTXSID7027419


InChI Key	CJZGTCYPCWQAJB-UHFFFAOYSA-L
Smiles	[Ca+2].CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-]
InChI	InChI=1/2C18H36O2.Ca/c21-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h22-17H2,1H3,(H,19,20);/q;;+2/p-2

InChI Key

CJZGTCYPCWQAJB-UHFFFAOYSA-L

Smiles

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

InChI

InChI=1/2C18H36O2.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*2-17H2,1H3,(H,19,20);/q;;+2/p-2

Property Name	Value
Molecular Formula	C36H70CaO4
Molecular Weight	606.49
AlogP	9.61
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	32.0
Polar Surface Area	80.26
Heavy Atoms	41.0

Property Name

Value

Molecular Formula

C36H70CaO4

Molecular Weight

606.49

AlogP

9.61

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

32.0

Polar Surface Area

80.26

Heavy Atoms

41.0

Resources	Reference
CAS NUMBER	1592-23-0
NORMAN SUSDAT
FDA SRS	776XM7047L

Resources

Reference

CAS NUMBER

1592-23-0

NORMAN SUSDAT

FDA SRS

776XM7047L

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

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