EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID9052474

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID9052474


InChI Key	QBKTXRLYEHZACW-UHFFFAOYSA-K
Smiles	[Nd+3].CCCCC(CC)C([O-])=O.CCCCC(CC)C([O-])=O.CCCCC(CC)C([O-])=O
InChI	InChI=1S/3C8H16O2.Nd/c31-3-5-6-7(4-2)8(9)10;/h37H,3-6H2,1-2H3,(H,9,10);/q;;;+3/p-3

InChI Key

QBKTXRLYEHZACW-UHFFFAOYSA-K

Smiles

[Nd+3].CCCCC(CC)C([O-])=O.CCCCC(CC)C([O-])=O.CCCCC(CC)C([O-])=O

InChI

InChI=1S/3C8H16O2.Nd/c3*1-3-5-6-7(4-2)8(9)10;/h3*7H,3-6H2,1-2H3,(H,9,10);/q;;;+3/p-3

Property Name	Value
Molecular Formula	C24H45NdO6
Molecular Weight	571.23
AlogP	2.86
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	15.0
Polar Surface Area	120.39
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C24H45NdO6

Molecular Weight

571.23

AlogP

2.86

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

15.0

Polar Surface Area

120.39

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	73227-23-3
NORMAN SUSDAT
PubChem	175417

Resources

Reference

CAS NUMBER

73227-23-3

NORMAN SUSDAT

PubChem

175417

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

HEXANOIC ACID, 2-ETHYL-, NEODYMIUM(3+) SALT

Structure

Physicochemical Descriptors

Cross References