RENNET FROM IRPAX LACTEUS

General Information

Synonyms:	IRPAX LACTEUS RENNET
CAS number:	9042-08-4 (RENNET)
Functional Class:	Food Additives ENZYME_PREPARATION

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Evaluations

Evaluation year:	1971
ADI:	DECISION POSTPONED
Meeting:	15
Specs Code:	O
Report:	NMRS 50/TRS 488-JECFA 15/13
Tox Monograph:	NOT PREPARED
Specification:	NOT PREPARED

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Computed Descriptors

2D Structure
CID	6507024
IUPAC Name	disodium;(3Z)-5-acetamido-4-oxo-3-(phenylhydrazinylidene)naphthalene-2,7-disulfonate
InChI	InChI=1S/C18H15N3O8S2.2Na/c1-10(22)19-14-9-13(30(24,25)26)7-11-8-15(31(27,28)29)17(18(23)16(11)14)21-20-12-5-3-2-4-6-12;;/h2-9,20H,1H3,(H,19,22)(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2/b21-17+;;
InChI Key	YCUAAHNYYJTUJO-PJPLBZAPSA-L
Canonical SMILES	CC(=O)NC1=C2C(=CC(=C1)S(=O)(=O)[O-])C=C(C(=NNC3=CC=CC=C3)C2=O)S(=O)(=O)[O-].[Na+].[Na+]
Molecular Formula	C18H13N3Na2O8S2
Wikipedia	Red 2G

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	509.415
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	3
Complexity	975.0
CACTVS Substructure Key Fingerprint	A A A D c c B 7 P D B g A A A A A A A A A A A A A A A A A A A A A A A w Y I A A A A A A A A C B Q A A A H g Q Y A A A A D A y B 2 A A y w Y L i A A K o A 6 V y U H D S B E A l A g A Y i B k g Z N g I I D r A l Z G E I Y x g n A D I y U c Y i I C O k A A A w C A S A A A g A A G A Q C Q A A A A A A A A A A A = =
Topological Polar Surface Area	202.0
Monoisotopic Mass	508.994
Exact Mass	508.994
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	33
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	3

From Pubchem

Taxonomic Classification

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Naphthalenes
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Naphthalenes
Alternative Parents	Secondary carboxylic acid amides Acetamides Sulfonyls Organic cations Vinylogous amides Hydrocarbon derivatives Aryl ketones Organic oxides Hydrazones 1-sulfo,2-unsubstituted aromatic compounds Organosulfonic acids Organic sodium salts Phenylhydrazines
Molecular Framework	Aromatic homopolycyclic compounds
Substituents	Naphthalene - Arylsulfonic acid or derivatives - N-acetylarylamine - 1-sulfo,2-unsubstituted aromatic compound - Phenylhydrazine - N-arylamide - Aryl ketone - Monocyclic benzene moiety - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Acetamide - Vinylogous amide - Carboxamide group - Secondary carboxylic acid amide - Ketone - Carboxylic acid derivative - Organic alkali metal salt - Hydrazone - Carbonyl group - Organic salt - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Organic sodium salt - Organic oxygen compound - Organic cation - Aromatic homopolycyclic compound
Description	This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.

From ClassyFire