EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Salt-form
EPA CompTox	DTXSID90949131

Keyword(s):

Food Contact Chemicals

Molecule Category

Salt-form

EPA CompTox

DTXSID90949131


InChI Key	QVGYYTDFSROXRE-UHFFFAOYSA-L
Smiles	[Ca++].CCCCCCCCCCCCCCCC1OC1C([O-])=O.CCCCCCCCCCCCCCCC1OC1C([O-])=O
InChI	InChI=1S/2C18H34O3.Ca/c21-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(21-16)18(19)20;/h216-17H,2-15H2,1H3,(H,19,20);/q;;+2/p-2

InChI Key

QVGYYTDFSROXRE-UHFFFAOYSA-L

Smiles

[Ca++].CCCCCCCCCCCCCCCC1OC1C([O-])=O.CCCCCCCCCCCCCCCC1OC1C([O-])=O

InChI

InChI=1S/2C18H34O3.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(21-16)18(19)20;/h2*16-17H,2-15H2,1H3,(H,19,20);/q;;+2/p-2

Property Name	Value
Molecular Formula	C36H66CaO6
Molecular Weight	634.45
AlogP	7.59
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	30.0
Polar Surface Area	105.32
Heavy Atoms	43.0

Property Name

Value

Molecular Formula

C36H66CaO6

Molecular Weight

634.45

AlogP

7.59

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

30.0

Polar Surface Area

105.32

Heavy Atoms

43.0

Resources	Reference
CAS NUMBER	26264-51-7
NORMAN SUSDAT
PubChem	57376414

Resources

Reference

CAS NUMBER

26264-51-7

NORMAN SUSDAT

PubChem

57376414

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

EPOXIDIZED STEARIC ACID CALCIUM SALT

Structure

Physicochemical Descriptors

Cross References