EcoDrugPlus


Keyword(s):	Food Contact Chemicals ; Plastic additives ; Drinking Water Chemicals
Molecule Category	Salt-form
UNII	9R0NVI936I
EPA CompTox	DTXSID1029332

Keyword(s):

Food Contact Chemicals ; Plastic additives ; Drinking Water Chemicals

Molecule Category

Salt-form

UNII

9R0NVI936I

EPA CompTox

DTXSID1029332


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


InChI Key	ILZWGESBVHGTRX-UHFFFAOYSA-O
Smiles	[NH4+].[Fe++].[Fe+3].[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N
InChI	InChI=1S/6CN.2Fe.H3N/c61-2;;;/h;;;;;;;;1H3/q6-1;+2;+3;/p+1

InChI Key

ILZWGESBVHGTRX-UHFFFAOYSA-O

Smiles

[NH4+].[Fe++].[Fe+3].[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N

InChI

InChI=1S/6CN.2Fe.H3N/c6*1-2;;;/h;;;;;;;;1H3/q6*-1;+2;+3;/p+1

Property Name	Value
Molecular Formula	C6H4Fe2N7
Molecular Weight	285.92
AlogP	0.95
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	0.0
Polar Surface Area	179.24
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C6H4Fe2N7

Molecular Weight

285.92

AlogP

0.95

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

0.0

Polar Surface Area

179.24

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	25869-00-5
NORMAN SUSDAT
FDA SRS	9R0NVI936I

Resources

Reference

CAS NUMBER

25869-00-5

NORMAN SUSDAT

FDA SRS

9R0NVI936I


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).

AMMONIUM IRON(3+) HEXAKIS(CYANO-C)FERRATE(4-)

Structure

Physicochemical Descriptors

Cross References