EcoDrugPlus


Keyword(s):	Food Contact Chemicals ; Plastic additives
Molecule Category	Salt-form
UNII	N5G9CTB3KK
EPA CompTox	DTXSID50893409

Keyword(s):

Food Contact Chemicals ; Plastic additives

Molecule Category

Salt-form

UNII

N5G9CTB3KK

EPA CompTox

DTXSID50893409


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


InChI Key	UEVSRUAUNBKSPD-UHFFFAOYSA-N
Smiles	FC(C(=O)[O-])(OC(C(OC(C(F)(F)F)(F)F)(F)F)(F)F)F.[NH4+]
InChI	InChI=1S/C6HF11O4.H3N/c7-2(8,1(18)19)20-5(14,15)6(16,17)21-4(12,13)3(9,10)11;/h(H,18,19);1H3

InChI Key

UEVSRUAUNBKSPD-UHFFFAOYSA-N

Smiles

FC(C(=O)[O-])(OC(C(OC(C(F)(F)F)(F)F)(F)F)(F)F)F.[NH4+]

InChI

InChI=1S/C6HF11O4.H3N/c7-2(8,1(18)19)20-5(14,15)6(16,17)21-4(12,13)3(9,10)11;/h(H,18,19);1H3

Property Name	Value
Molecular Formula	C6H4F11NO4
Molecular Weight	363.0
AlogP	3.2
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	90.76
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C6H4F11NO4

Molecular Weight

363.0

AlogP

3.2

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

90.76

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	908020-52-0
NORMAN SUSDAT
FDA SRS	N5G9CTB3KK

Resources

Reference

CAS NUMBER

908020-52-0

NORMAN SUSDAT

FDA SRS

N5G9CTB3KK


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 PERFLUORO-3,6-DIOXAOCTANOATE

Structure

Physicochemical Descriptors

Cross References