EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Salt-form
UNII	47DWA95M3X

Keyword(s):

Food Contact Chemicals

Molecule Category

Salt-form

UNII

47DWA95M3X


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


InChI Key	RKCHCKMAQPJXBM-UHFFFAOYSA-N
Smiles	[NH4+].CC(C)CC(=O)[O-]
InChI	InChI=1/C5H10O2.H3N/c1-4(2)3-5(6)7;/h4H,3H2,1-2H3,(H,6,7);1H3

InChI Key

RKCHCKMAQPJXBM-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1/C5H10O2.H3N/c1-4(2)3-5(6)7;/h4H,3H2,1-2H3,(H,6,7);1H3

Property Name	Value
Molecular Formula	C5H13NO2
Molecular Weight	119.09
AlogP	1.28
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	72.3
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	8.0

Property Name

Value

Molecular Formula

C5H13NO2

Molecular Weight

119.09

AlogP

1.28

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

72.3

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

8.0

Resources	Reference
CAS NUMBER	7563-33-9
NORMAN SUSDAT
FDA SRS	47DWA95M3X

Resources

Reference

CAS NUMBER

7563-33-9

NORMAN SUSDAT

FDA SRS

47DWA95M3X


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 ISOVALERATE

Structure

Physicochemical Descriptors

Cross References