EcoDrugPlus


Keyword(s):	Food Contact Chemicals ; Plastic additives
Molecule Category	Free-form
UNII	30MXH4012A
EPA CompTox	DTXSID00889377

Keyword(s):

Food Contact Chemicals ; Plastic additives

Molecule Category

Free-form

UNII

30MXH4012A

EPA CompTox

DTXSID00889377


InChI Key	OEUVSBXAMBLPES-UHFFFAOYSA-L
Smiles	CCCCCCCCCCCCCCCCCC(=O)OC(C)C(=O)OC(C)C(=O)O[Ca]OC(=O)C(C)OC(=O)C(C)OC(=O)CCCCCCCCCCCCCCCCC
InChI	InChI=1/2C24H44O6.Ca/c21-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)29-21(3)24(28)30-20(2)23(26)27;/h220-21H,4-19H2,1-3H3,(H,26,27);/q;;+2/p-2

InChI Key

OEUVSBXAMBLPES-UHFFFAOYSA-L

Smiles

CCCCCCCCCCCCCCCCCC(=O)OC(C)C(=O)OC(C)C(=O)O[Ca]OC(=O)C(C)OC(=O)C(C)OC(=O)CCCCCCCCCCCCCCCCC

InChI

InChI=1/2C24H44O6.Ca/c2*1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)29-21(3)24(28)30-20(2)23(26)27;/h2*20-21H,4-19H2,1-3H3,(H,26,27);/q;;+2/p-2

Property Name	Value
Molecular Formula	C48H86CaO12
Molecular Weight	894.57
AlogP	9.34
Hydrogen Bond Acceptor	12.0
Number of Rotational Bond	40.0
Polar Surface Area	185.46
Heavy Atoms	61.0

Property Name

Value

Molecular Formula

C48H86CaO12

Molecular Weight

894.57

AlogP

9.34

Hydrogen Bond Acceptor

12.0

Number of Rotational Bond

40.0

Polar Surface Area

185.46

Heavy Atoms

61.0

Resources	Reference
CAS NUMBER	5793-94-2
NORMAN SUSDAT
FDA SRS	30MXH4012A

Resources

Reference

CAS NUMBER

5793-94-2

NORMAN SUSDAT

FDA SRS

30MXH4012A

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

CALCIUM BIS(2-(1-CARBOXYLATOETHOXY)-1-METHYL-2-OXOETHYL) DISTEARATE

Structure

Physicochemical Descriptors

Cross References