Relevant Data

Food Additives Approved in the United States


General Information

Synonyms: ANIMAL LIPASE
Chemical Names: TRIACYLGLYCEROL ACYLHYDROLASE (EC 3.1.1.3)
CAS number: 9001-62-1
Functional Class: Food Additives
ENZYME_PREPARATION

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Evaluations

Evaluation year: 1971
ADI: NOT LIMITED
Meeting: 15
Specs Code: N
Comments: Use limited by good manufacturing practice
Report: NMRS 50/TRS 488-JECFA 15/11
Tox Monograph: NOT PREPARED
Specification: FAS 2/NMRS 50B-JECFA 15/7; COMPENDIUM/853; FAO JECFA Monographs 1 vol.2/271

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Computed Descriptors

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2D Structure
CID54603431
IUPAC Namesodium;(4Z)-3-hydroxy-4-(pyridin-2-ylhydrazinylidene)cyclohexa-2,5-dien-1-one
InChIInChI=1S/C11H9N3O2.Na/c15-8-4-5-9(10(16)7-8)13-14-11-3-1-2-6-12-11;/h1-7,16H,(H,12,14);/q;+1/b13-9-;
InChI KeyQWZUIMCIEOCSJF-CHHCPSLASA-N
Canonical SMILESC1=CC=NC(=C1)NN=C2C=CC(=O)C=C2O.[Na+]
Molecular FormulaC11H9N3NaO2+

From Pubchem


Computed Properties

Property Name Property Value
Molecular Weight238.202
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Complexity371.0
CACTVS Substructure Key Fingerprint A A A D c c B z M C 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 s Q A A A A A A A A A A B g A A A H g A Y C A A A C A z B k g Q 9 s J J q E g C o A b J 3 Z A S S h C k x I i A c 2 C A 4 Z N i I I O L A k Z G E Y A h g 2 A L I y a Y Q 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 A A A A = =
Topological Polar Surface Area74.6
Monoisotopic Mass238.059
Exact Mass238.059
Compound Is CanonicalizedTrue
Formal Charge1
Heavy Atom Count17
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count2

From Pubchem


Taxonomic Classification

KingdomOrganic compounds
SuperclassOrganoheterocyclic compounds
ClassPyridines and derivatives
SubclassNot available
Intermediate Tree NodesNot available
Direct ParentPyridines and derivatives
Alternative Parents
Molecular FrameworkAromatic heteromonocyclic compounds
SubstituentsPyridine - Imidolactam - Heteroaromatic compound - Vinylogous acid - Ketone - Cyclic ketone - Enol - Hydrazone - Azacycle - Organic alkali metal salt - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic cation - Aromatic heteromonocyclic compound
DescriptionThis compound belongs to the class of organic compounds known as pyridines and derivatives. These are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms.

From ClassyFire