EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID40241238

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID40241238


InChI Key	QUUXLKICDAEGSD-UHFFFAOYSA-K
Smiles	[Ce+3].CC(C)CCCCCCC([O-])=O.CC(C)CCCCCCC([O-])=O.CC(C)CCCCCCC([O-])=O
InChI	InChI=1S/3C10H20O2.Ce/c31-9(2)7-5-3-4-6-8-10(11)12;/h39H,3-8H2,1-2H3,(H,11,12);/q;;;+3/p-3

InChI Key

QUUXLKICDAEGSD-UHFFFAOYSA-K

Smiles

[Ce+3].CC(C)CCCCCCC([O-])=O.CC(C)CCCCCCC([O-])=O.CC(C)CCCCCCC([O-])=O

InChI

InChI=1S/3C10H20O2.Ce/c3*1-9(2)7-5-3-4-6-8-10(11)12;/h3*9H,3-8H2,1-2H3,(H,11,12);/q;;;+3/p-3

Property Name	Value
Molecular Formula	C30H57CeO6
Molecular Weight	653.32
AlogP	5.2
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	21.0
Polar Surface Area	120.39
Heavy Atoms	37.0

Property Name

Value

Molecular Formula

C30H57CeO6

Molecular Weight

653.32

AlogP

5.2

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

21.0

Polar Surface Area

120.39

Heavy Atoms

37.0

Resources	Reference
CAS NUMBER	94246-94-3
NORMAN SUSDAT
PubChem	44149745

Resources

Reference

CAS NUMBER

94246-94-3

NORMAN SUSDAT

PubChem

44149745

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

CERIUM(III) ISODECANOATE

Structure

Physicochemical Descriptors

Cross References