EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
UNII	15NW5BA32K
EPA CompTox	DTXSID00904296

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

UNII

15NW5BA32K

EPA CompTox

DTXSID00904296


InChI Key	DFPGFWYWSAYLCW-UHFFFAOYSA-N
Smiles	[Zr+4].CC(=O)[CH-]C(C)=O.CC(=O)[CH-]C(C)=O.CC(=O)[CH-]C(C)=O.CC(=O)[CH-]C(C)=O
InChI	InChI=1S/4C5H7O2.Zr/c41-4(6)3-5(2)7;/h43H,1-2H3;/q4*-1;+4

InChI Key

DFPGFWYWSAYLCW-UHFFFAOYSA-N

Smiles

[Zr+4].CC(=O)[CH-]C(C)=O.CC(=O)[CH-]C(C)=O.CC(=O)[CH-]C(C)=O.CC(=O)[CH-]C(C)=O

InChI

InChI=1S/4C5H7O2.Zr/c4*1-4(6)3-5(2)7;/h4*3H,1-2H3;/q4*-1;+4

Property Name	Value
Molecular Formula	C20H28O8Zr
Molecular Weight	486.08
AlogP	1.47
Hydrogen Bond Acceptor	8.0
Number of Rotational Bond	8.0
Polar Surface Area	136.56
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C20H28O8Zr

Molecular Weight

486.08

AlogP

1.47

Hydrogen Bond Acceptor

8.0

Number of Rotational Bond

8.0

Polar Surface Area

136.56

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	17501-44-9
NORMAN SUSDAT
FDA SRS	15NW5BA32K
PubChem	5463922

Resources

Reference

CAS NUMBER

17501-44-9

NORMAN SUSDAT

FDA SRS

15NW5BA32K

PubChem

5463922


PREMIER has received funding from the 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 this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the 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 this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

ZIRCONIUM, TETRAKIS(2,4-PENTANEDIONATO)-

Structure

Physicochemical Descriptors

Cross References