EcoDrugPlus


Keyword(s):	Plastic additives
Molecule Category	Free-form
EPA CompTox	DTXSID0021466

Keyword(s):

Plastic additives

Molecule Category

Free-form

EPA CompTox

DTXSID0021466


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70


InChI Key	ZXAUZSQITFJWPS-UHFFFAOYSA-J
Smiles	[Zr+4].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O
InChI	InChI=1S/2H2O4S.Zr/c21-5(2,3)4;/h2(H2,1,2,3,4);/q;;+4/p-4

InChI Key

ZXAUZSQITFJWPS-UHFFFAOYSA-J

Smiles

[Zr+4].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O

InChI

InChI=1S/2H2O4S.Zr/c2*1-5(2,3)4;/h2*(H2,1,2,3,4);/q;;+4/p-4

Property Name	Value
Molecular Formula	O8S2Zr
Molecular Weight	281.81
AlogP	-2.68
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	0.0
Polar Surface Area	160.52
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

O8S2Zr

Molecular Weight

281.81

AlogP

-2.68

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

0.0

Polar Surface Area

160.52

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	14644-61-2
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

14644-61-2

NORMAN SUSDAT


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 SULPHATE

Structure

Physicochemical Descriptors

Cross References