EcoDrugPlus


Keyword(s):	Plastic additives ; Food Contact Chemicals
Molecule Category	Salt-form
EPA CompTox	DTXSID20173088

Keyword(s):

Plastic additives ; Food Contact Chemicals

Molecule Category

Salt-form

EPA CompTox

DTXSID20173088


InChI Key	USYJXNNLQOTDLW-UHFFFAOYSA-L
Smiles	[Ca++].[O-]C(=O)CCCCCC([O-])=O
InChI	InChI=1S/C7H12O4.Ca/c8-6(9)4-2-1-3-5-7(10)11;/h1-5H2,(H,8,9)(H,10,11);/q;+2/p-2

InChI Key

USYJXNNLQOTDLW-UHFFFAOYSA-L

Smiles

[Ca++].[O-]C(=O)CCCCCC([O-])=O

InChI

InChI=1S/C7H12O4.Ca/c8-6(9)4-2-1-3-5-7(10)11;/h1-5H2,(H,8,9)(H,10,11);/q;+2/p-2

Property Name	Value
Molecular Formula	C7H10CaO4
Molecular Weight	198.02
AlogP	-1.94
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	6.0
Polar Surface Area	80.26
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C7H10CaO4

Molecular Weight

198.02

AlogP

-1.94

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

6.0

Polar Surface Area

80.26

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	19455-79-9
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

19455-79-9

NORMAN SUSDAT

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

PIMELIC ACID, CALCIUM SALT

Structure

Physicochemical Descriptors

Cross References