SUDAN RED G

General Information

Synonyms: CI FOOD RED 16, SUDAN RED
Chemical Names: 1[(o-METHOXYPHENYL)AZO]-2-NAPHTHOL
CAS number: 1229-55-9
Functional Class: Food Additives
COLOUR

From apps.who.int

Evaluations

Evaluation year: 1964
Meeting: 28
Specs Code: W
Report: NMRS 38/TRS 309-JECFA 8/24
Specification: WITHDRAWN (1984)

From apps.who.int

Computed Descriptors

Download SDF
2D Structure
CID5359675
IUPAC Name(4E)-3-hydroxy-4-(phenylhydrazinylidene)cyclohexa-2,5-dien-1-one
InChIInChI=1S/C12H10N2O2/c15-10-6-7-11(12(16)8-10)14-13-9-4-2-1-3-5-9/h1-8,13,16H/b14-11+
InChI KeyPULNESMFDLBKAZ-SDNWHVSQSA-N
Canonical SMILESC1=CC=C(C=C1)NN=C2C=CC(=O)C=C2O
Molecular FormulaC12H10N2O2

From Pubchem

Computed Properties

Property Name Property Value
Molecular Weight214.224
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Complexity363.0
CACTVS Substructure Key Fingerprint A A A D c c B z 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 w Q A A A A A A A A A A B A A A A H g A Y C A A A C A y B k A A w w I B i A g C o A a R y Q A S S B A A g I g A Y i A A Q Z N g I I C K A k Z G A Y A B g 2 A A I y Y c 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 Area61.7
Monoisotopic Mass214.074
Exact Mass214.074
XLogP3None
XLogP3-AA2.0
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count16
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

From Pubchem

ADMET Predicted Profile --- Classification

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.5834
Human Intestinal AbsorptionHIA+0.9756
Caco-2 PermeabilityCaco2+0.5235
P-glycoprotein SubstrateNon-substrate0.7450
P-glycoprotein InhibitorNon-inhibitor0.5335
Non-inhibitor0.7041
Renal Organic Cation TransporterNon-inhibitor0.8164
Distribution
Subcellular localizationMitochondria0.7521
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7178
CYP450 2D6 SubstrateNon-substrate0.8337
CYP450 3A4 SubstrateNon-substrate0.6495
CYP450 1A2 InhibitorInhibitor0.8666
CYP450 2C9 InhibitorNon-inhibitor0.5367
CYP450 2D6 InhibitorInhibitor0.5471
CYP450 2C19 InhibitorNon-inhibitor0.5538
CYP450 3A4 InhibitorNon-inhibitor0.7298
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.7623
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8023
Non-inhibitor0.8954
AMES ToxicityNon AMES toxic0.5257
CarcinogensCarcinogens 0.5634
Fish ToxicityHigh FHMT0.9822
Tetrahymena Pyriformis ToxicityHigh TPT0.9957
Honey Bee ToxicityLow HBT0.6656
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityIII0.6557
Carcinogenicity (Three-class)Non-required0.4878

From admetSAR

ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-3.6032LogS
Caco-2 Permeability1.1280LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity2.1404LD50, mol/kg
Fish Toxicity0.5555pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.9672pIGC50, ug/L

From admetSAR

Taxonomic Classification

KingdomOrganic compounds
SuperclassBenzenoids
ClassBenzene and substituted derivatives
SubclassPhenylhydrazines
Intermediate Tree NodesNot available
Direct ParentPhenylhydrazines
Alternative Parents
Molecular FrameworkAromatic homomonocyclic compounds
SubstituentsPhenylhydrazine - Vinylogous acid - Cyclic ketone - Ketone - Hydrazone - Enol - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic homomonocyclic compound
DescriptionThis compound belongs to the class of organic compounds known as phenylhydrazines. These are compounds containing a phenylhydrazide moiety, which consists of a hydrazide substituent attached to a phenyl group.

From ClassyFire