ALUMINUM NICOTINATE

General Information

Mainterm	ALUMINUM NICOTINATE
Doc Type	NIL
CAS Reg.No.(or other ID)	1976-28-9
Regnum	172.310

From www.fda.gov

Computed Descriptors

2D Structure
CID	16098
IUPAC Name	aluminum;pyridine-3-carboxylate
InChI	InChI=1S/3C6H5NO2.Al/c38-6(9)5-2-1-3-7-4-5;/h31-4H,(H,8,9);/q;;;+3/p-3
InChI Key	NSFYKDVWNTWJOK-UHFFFAOYSA-K
Canonical SMILES	C1=CC(=CN=C1)C(=O)[O-].C1=CC(=CN=C1)C(=O)[O-].C1=CC(=CN=C1)C(=O)[O-].[Al+3]
Molecular Formula	C18H12AlN3O6
Wikipedia	Aluminium nicotinate

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	393.291
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	0
Complexity	108.0
CACTVS Substructure Key Fingerprint	A A A D c c B 7 O A A A A B A A A A A A A A A A A A A A A A A A A A A s W L A A A A A A A A A B + A A A H g A A A A A A D A D B m g Q 8 i J I I E A C o A j D 3 T A C C g C A 1 A i A I 2 C E 4 b N g I J v r A l Z G E M Y h m w A H I y c a Y E Q I M A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	159.0
Monoisotopic Mass	393.054
Exact Mass	393.054
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	28
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	4

From Pubchem

Taxonomic Classification

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Pyridines and derivatives
Subclass	Pyridinecarboxylic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Pyridinecarboxylic acids
Alternative Parents	Organic aluminium salts Organopnictogen compounds Organonitrogen compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Organooxygen compounds Organic oxides Organic zwitterions Heteroaromatic compounds Carboxylic acids Azacyclic compounds Carboxylic acid salts
Molecular Framework	Not available
Substituents	Pyridine carboxylic acid - Heteroaromatic compound - Carboxylic acid salt - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organic nitrogen compound - Organic aluminium salt - Organic salt - Organic zwitterion - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as pyridinecarboxylic acids. These are compounds containing a pyridine ring bearing a carboxylic acid group.

From ClassyFire