EcoDrugPlus


Keyword(s):	Plastic additives ; Food Contact Chemicals
Molecule Category	Salt-form
UNII	E9ND2KN062
EPA CompTox	DTXSID90894253

Keyword(s):

Plastic additives ; Food Contact Chemicals

Molecule Category

Salt-form

UNII

E9ND2KN062

EPA CompTox

DTXSID90894253


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


InChI Key	YIYOHIQKOQEEKN-UHFFFAOYSA-P
Smiles	[NH4+].[NH4+].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-]
InChI	InChI=1/10BO3.2H3N/c102-1(3)4;;/h;;;;;;;;;;21H3/q10*-3;;/p+2

InChI Key

YIYOHIQKOQEEKN-UHFFFAOYSA-P

Smiles

[NH4+].[NH4+].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-]

InChI

InChI=1/10BO3.2H3N/c10*2-1(3)4;;/h;;;;;;;;;;2*1H3/q10*-3;;/p+2

Property Name	Value
Molecular Formula	B5H4NO8
Molecular Weight	626.02
AlogP	-38.73
Hydrogen Bond Acceptor	30.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	0.0
Polar Surface Area	764.8
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	42.0

Property Name

Value

Molecular Formula

B5H4NO8

Molecular Weight

626.02

AlogP

-38.73

Hydrogen Bond Acceptor

30.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

0.0

Polar Surface Area

764.8

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

42.0

Resources	Reference
CAS NUMBER	12007-89-5
NORMAN SUSDAT
FDA SRS	E9ND2KN062

Resources

Reference

CAS NUMBER

12007-89-5

NORMAN SUSDAT

FDA SRS

E9ND2KN062


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 BORON OXIDE ((NH4)B5O8)

Structure

Physicochemical Descriptors

Cross References