EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
UNII	FIB1ZXQ454

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

UNII

FIB1ZXQ454


InChI Key	FHKLMBANUTXHKQ-LPPMGWMRSA-J
Smiles	CCCCC/C=CC/C=CCCCCCCCC(=O)[O-].CCCCC/C=CC/C=CCCCCCCCC(=O)[O-].CCCCC/C=CC/C=CCCCCCCCC(=O)[O-].CCCCC/C=CC/C=CCCCCCCCC(=O)[O-].[Zr+4]
InChI	InChI=1S/4C18H32O2.Zr/c41-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h46-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);/q;;;;+4/p-4/b4*7-6-,10-9-;

InChI Key

FHKLMBANUTXHKQ-LPPMGWMRSA-J

Smiles

CCCCC/C=CC/C=CCCCCCCCC(=O)[O-].CCCCC/C=CC/C=CCCCCCCCC(=O)[O-].CCCCC/C=CC/C=CCCCCCCCC(=O)[O-].CCCCC/C=CC/C=CCCCCCCCC(=O)[O-].[Zr+4]

InChI

InChI=1S/4C18H32O2.Zr/c4*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h4*6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);/q;;;;+4/p-4/b4*7-6-,10-9-;

Property Name	Value
Molecular Formula	C72H124O8Zr
Molecular Weight	1206.83
AlogP	18.2
Hydrogen Bond Acceptor	8.0
Number of Rotational Bond	56.0
Polar Surface Area	160.52
Heavy Atoms	81.0

Property Name

Value

Molecular Formula

C72H124O8Zr

Molecular Weight

1206.83

AlogP

18.2

Hydrogen Bond Acceptor

8.0

Number of Rotational Bond

56.0

Polar Surface Area

160.52

Heavy Atoms

81.0

Resources	Reference
CAS NUMBER	42040-80-2
NORMAN SUSDAT
FDA SRS	FIB1ZXQ454
PubChem	122706867

Resources

Reference

CAS NUMBER

42040-80-2

NORMAN SUSDAT

FDA SRS

FIB1ZXQ454

PubChem

122706867

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

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