EcoDrugPlus


Keyword(s):	Plastic additives ; Food Contact Chemicals
Molecule Category	Salt-form
UNII	U6XF9NP8HM
EPA CompTox	DTXSID0027278

Keyword(s):

Plastic additives ; Food Contact Chemicals

Molecule Category

Salt-form

UNII

U6XF9NP8HM

EPA CompTox

DTXSID0027278


InChI Key	CEGOLXSVJUTHNZ-UHFFFAOYSA-K
Smiles	[Al+3].CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-]
InChI	InChI=1/3C18H36O2.Al/c31-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h32-17H2,1H3,(H,19,20);/q;;;+3/p-3

InChI Key

CEGOLXSVJUTHNZ-UHFFFAOYSA-K

Smiles

[Al+3].CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-]

InChI

InChI=1/3C18H36O2.Al/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h3*2-17H2,1H3,(H,19,20);/q;;;+3/p-3

Property Name	Value
Molecular Formula	C54H105AlO6
Molecular Weight	876.77
AlogP	14.61
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	48.0
Polar Surface Area	120.39
Heavy Atoms	61.0

Property Name

Value

Molecular Formula

C54H105AlO6

Molecular Weight

876.77

AlogP

14.61

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

48.0

Polar Surface Area

120.39

Heavy Atoms

61.0

Resources	Reference
CAS NUMBER	637-12-7
NORMAN SUSDAT
FDA SRS	U6XF9NP8HM

Resources

Reference

CAS NUMBER

637-12-7

NORMAN SUSDAT

FDA SRS

U6XF9NP8HM

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

ALUMINIUM TRISTEARATE

Structure

Physicochemical Descriptors

Cross References