EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Salt-form

Keyword(s):

Food Contact Chemicals

Molecule Category

Salt-form


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


InChI Key	XBNYRPTUYISKMY-UHFFFAOYSA-N
Smiles	C(CC(CC(=O)[O-])(C(=O)[O-])P(=O)([O-])[O-])C(=O)[O-].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+]
InChI	InChI=1S/C7H11O9P.5H3N/c8-4(9)1-2-7(6(12)13,3-5(10)11)17(14,15)16;;;;;/h1-3H2,(H,8,9)(H,10,11)(H,12,13)(H2,14,15,16);5*1H3

InChI Key

XBNYRPTUYISKMY-UHFFFAOYSA-N

Smiles

C(CC(CC(=O)[O-])(C(=O)[O-])P(=O)([O-])[O-])C(=O)[O-].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+]

InChI

InChI=1S/C7H11O9P.5H3N/c8-4(9)1-2-7(6(12)13,3-5(10)11)17(14,15)16;;;;;/h1-3H2,(H,8,9)(H,10,11)(H,12,13)(H2,14,15,16);5*1H3

Property Name	Value
Molecular Formula	C7H26N5O9P
Molecular Weight	355.15
AlogP	0.14
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	10.0
Number of Rotational Bond	7.0
Polar Surface Area	344.43
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C7H26N5O9P

Molecular Weight

355.15

AlogP

0.14

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

10.0

Number of Rotational Bond

7.0

Polar Surface Area

344.43

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	70233-62-4
NORMAN SUSDAT
PubChem	90476491

Resources

Reference

CAS NUMBER

70233-62-4

NORMAN SUSDAT

PubChem

90476491


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).

1,2,4-BUTANETRICARBOXYLIC ACID, 2-PHOSPHONO-, AMMONIUM SALT

Structure

Physicochemical Descriptors

Cross References