EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Salt-form
UNII	BKS96P38NP
EPA CompTox	DTXSID4051291

Keyword(s):

Food Contact Chemicals

Molecule Category

Salt-form

UNII

BKS96P38NP

EPA CompTox

DTXSID4051291


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


InChI Key	LJQUAJOUFUSZES-WYRLRVFGSA-N
Smiles	[NH4+].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)C([O-])=O
InChI	InChI=1S/C7H14O8.H3N/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15;/h2-6,8-13H,1H2,(H,14,15);1H3/t2-,3-,4+,5-,6-;/m1./s1

InChI Key

LJQUAJOUFUSZES-WYRLRVFGSA-N

Smiles

[NH4+].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)C([O-])=O

InChI

InChI=1S/C7H14O8.H3N/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15;/h2-6,8-13H,1H2,(H,14,15);1H3/t2-,3-,4+,5-,6-;/m1./s1

Property Name	Value
Molecular Formula	C7H17NO8
Molecular Weight	243.1
AlogP	-3.97
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	8.0
Number of Rotational Bond	6.0
Polar Surface Area	193.68
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C7H17NO8

Molecular Weight

243.1

AlogP

-3.97

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

8.0

Number of Rotational Bond

6.0

Polar Surface Area

193.68

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	100897-12-9
NORMAN SUSDAT
FDA SRS	BKS96P38NP
PubChem	71587380

Resources

Reference

CAS NUMBER

100897-12-9

NORMAN SUSDAT

FDA SRS

BKS96P38NP

PubChem

71587380


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 GLUCOHEPTONATE

Structure

Physicochemical Descriptors

Cross References