Auramine

Basic Info

FADB-China IDC0014
Substance NameIndustry Dyes
Substance Chinese Name工业染料
Molecular NameAuramine
Molecular Chinese Name碱性嫩黄
2D StructureNo image
CAS Number492-80-8
PubChem CID10298
FormulaC17H21N3
IUPAC Name4-[4-(dimethylamino)benzenecarboximidoyl]-N,N-dimethylaniline
InChI KeyJPIYZTWMUGTEHX-UHFFFAOYSA-N
InChIInChI=1S/C17H21N3/c1-19(2)15-9-5-13(6-10-15)17(18)14-7-11-16(12-8-14)20(3)4/h5-12,18H,1-4H3
Canonical SMILES

CN(C)C1=CC=C(C=C1)C(=N)C2=CC=C(C=C2)N(C)C

Isomeric SMILES

CN(C)C1=CC=C(C=C1)C(=N)C2=CC=C(C=C2)N(C)C

CFM-ID 3.0URL Link
Related linksProcessing, Circulation
Addition PurposesImprove color
Molecular Synonyms
        
            AURAMINE
        
            Yellow pyoctanine
        
            Glauramine
        
            Auramine base
        
            Auramine (free base)
        
            Auramine N base
        
            Auramine SS
        
            Auramine O base
        
            Auramine OAF
        
            Apyonine auramine base
Data UploaderShuyu Ouyang
Update DateJul 25, 2019 20:46

Properties

Property NameProperty Value
Molecular Weight267.37
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Complexity278
Monoisotopic Mass267.17354769
Exact Mass267.17354769
XLogP4
Formal Charge0
Heavy Atom Count20
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

ADMET

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.8778
Human Intestinal AbsorptionHIA+0.9306
Caco-2 PermeabilityCaco2+0.6918
P-glycoprotein SubstrateNon-substrate0.6679
P-glycoprotein InhibitorNon-inhibitor0.8402
Non-inhibitor0.7193
Renal Organic Cation TransporterNon-inhibitor0.6334
Distribution
Subcellular localizationMitochondria0.7026
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7045
CYP450 2D6 SubstrateNon-substrate0.6771
CYP450 3A4 SubstrateNon-substrate0.5000
CYP450 1A2 InhibitorNon-inhibitor0.5892
CYP450 2C9 InhibitorNon-inhibitor0.8545
CYP450 2D6 InhibitorInhibitor0.6768
CYP450 2C19 InhibitorNon-inhibitor0.5979
CYP450 3A4 InhibitorNon-inhibitor0.6172
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.7660
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9574
Non-inhibitor0.6714
AMES ToxicityAMES toxic0.5694
CarcinogensCarcinogens 0.7766
Fish ToxicityHigh FHMT0.8851
Tetrahymena Pyriformis ToxicityHigh TPT0.9704
Honey Bee ToxicityLow HBT0.7584
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityIII0.8069
Carcinogenicity (Three-class)Warning0.5293

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.1900LogS
Caco-2 Permeability1.4827LogPapp, cm/s
Rat Acute Toxicity1.9813LD50, mol/kg
Fish Toxicity0.8321pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.7259pIGC50, ug/L

Related Foods

FADB-China ID F0014
Food Image No Pictures
Food Name Bean products
Food Chinese Name 豆制品
Food Type Processed food
References List of non-edible substances that may be illegally added in food (first batch)

Potential Illegal Additives

ID Structure Name Source PubChem Link


No Image

Auramine hydrochloride		 

ToxCast & Tox21 Chemicals

Link


No Image

Michler's ketone		 

HPV EPA Chemicals, IARC Carcinogens Group 2B, ToxCast & Tox21 Chemicals

Link


No Image

4,4'-Methylenebis(N,N-dimethyl)benzenamine		 

HPV EPA Chemicals, IARC Carcinogens Group 2B, ToxCast & Tox21 Chemicals

Link

References

TitleDOI/PubMed/ISSN
Simultaneous determination of eight illegal dyes in chili products by liquid chromatography-tandem mass spectrometry. 24212142
List of non-edible substances that may be illegally added in food (first batch)