EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Salt-form
EPA CompTox	DTXSID101019922

Keyword(s):

Food Contact Chemicals

Molecule Category

Salt-form

EPA CompTox

DTXSID101019922


InChI Key	NFQFNSMNZRJRAI-UHFFFAOYSA-N
Smiles	O.O.O.O.O.O.O=[Si]1O[Al](O[Ca]O[Al]2O[Si](=O)O[Si](=O)O2)O[Si](=O)O1
InChI	InChI=1S/2Al.Ca.2O5Si2.6H2O.2O/c;;;21-6(2)5-7(3)4;;;;;;;;/h;;;;;61H2;;/q2+2;;2-2;;;;;;;;

InChI Key

NFQFNSMNZRJRAI-UHFFFAOYSA-N

Smiles

O.O.O.O.O.O.O=[Si]1O[Al](O[Ca]O[Al]2O[Si](=O)O[Si](=O)O2)O[Si](=O)O1

InChI

InChI=1S/2Al.Ca.2O5Si2.6H2O.2O/c;;;2*1-6(2)5-7(3)4;;;;;;;;/h;;;;;6*1H2;;/q2*+2;;2*-2;;;;;;;;

Property Name	Value
Molecular Formula	Al2CaH12O18Si4
Molecular Weight	505.84
AlogP	-13.22
Hydrogen Bond Acceptor	10.0
Number of Rotational Bond	4.0
Polar Surface Area	424.98
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

Al2CaH12O18Si4

Molecular Weight

505.84

AlogP

-13.22

Hydrogen Bond Acceptor

10.0

Number of Rotational Bond

4.0

Polar Surface Area

424.98

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	12251-32-0
NORMAN SUSDAT
PubChem	72720458

Resources

Reference

CAS NUMBER

12251-32-0

NORMAN SUSDAT

PubChem

72720458

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

CHABAZITE (CALCIUM ALUMINIUM SILICATE)

Structure

Physicochemical Descriptors

Cross References