EcoDrugPlus


Keyword(s):	Food Contact Chemicals ; Drinking Water Chemicals ; Plastic additives
Molecule Category	Free-form
UNII	71ML7584CF
EPA CompTox	DTXSID80944978

Keyword(s):

Food Contact Chemicals ; Drinking Water Chemicals ; Plastic additives

Molecule Category

Free-form

UNII

71ML7584CF

EPA CompTox

DTXSID80944978


InChI Key	RIYRDRZNXDRTIL-UHFFFAOYSA-L
Smiles	[Zr+2].CCCCC(CC)C(=O)[O-].CCCCC(CC)C(=O)[O-]
InChI	InChI=1/2C8H16O2.Zr/c21-3-5-6-7(4-2)8(9)10;/h27H,3-6H2,1-2H3,(H,9,10);/q;;+2/p-2

InChI Key

RIYRDRZNXDRTIL-UHFFFAOYSA-L

Smiles

[Zr+2].CCCCC(CC)C(=O)[O-].CCCCC(CC)C(=O)[O-]

InChI

InChI=1/2C8H16O2.Zr/c2*1-3-5-6-7(4-2)8(9)10;/h2*7H,3-6H2,1-2H3,(H,9,10);/q;;+2/p-2

Property Name	Value
Molecular Formula	C16H30O4Zr
Molecular Weight	376.12
AlogP	1.9
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	10.0
Polar Surface Area	80.26
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C16H30O4Zr

Molecular Weight

376.12

AlogP

1.9

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

10.0

Polar Surface Area

80.26

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	2233-42-3
NORMAN SUSDAT
FDA SRS	71ML7584CF

Resources

Reference

CAS NUMBER

2233-42-3

NORMAN SUSDAT

FDA SRS

71ML7584CF

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

2-ETHYLHEXANOIC ACID, ZIRCONIUM SALT

Structure

Physicochemical Descriptors

Cross References