Ractopamine

Basic Info

FADB-China IDC0167
Substance NameBeta stimulants
Substance Chinese NameΒ-兴奋剂类药物
Molecular NameRactopamine
Molecular Chinese Name莱克多巴胺
2D StructureNo image
CAS Number97825-25-7
PubChem CID56052
FormulaC18H23NO3
IUPAC Name4-[3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]phenol
InChI KeyYJQZYXCXBBCEAQ-UHFFFAOYSA-N
InChIInChI=1S/C18H23NO3/c1-13(2-3-14-4-8-16(20)9-5-14)19-12-18(22)15-6-10-17(21)11-7-15/h4-11,13,18-22H,2-3,12H2,1H3
Canonical SMILES

CC(CCC1=CC=C(C=C1)O)NCC(C2=CC=C(C=C2)O)O

Isomeric SMILES

CC(CCC1=CC=C(C=C1)O)NCC(C2=CC=C(C=C2)O)O

CFM-ID 3.0URL Link
Related linksPlanting/breeding
Addition PurposesIncrease lean meat percentage
Molecular Synonyms
        
            RACTOPAMINE
        
            97825-25-7
        
            Ractopamine [INN]
        
            Ractopaminum [Latin]
        
            Ractopamina [Spanish]
        
            El 737
        
            HSDB 7441
        
            EL-737
        
            CHEBI:82647
        
            4-[3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]phenol
Data UploaderMinQing Cai
Update DateJul 25, 2019 20:46

Properties

Property NameProperty Value
Molecular Weight301.4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Complexity297
Monoisotopic Mass301.1677936
Exact Mass301.1677936
XLogP2.7
Formal Charge0
Heavy Atom Count22
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

ADMET

Model Result Probability
Absorption
Blood-Brain BarrierBBB-0.8308
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.5052
P-glycoprotein SubstrateSubstrate0.7185
P-glycoprotein InhibitorNon-inhibitor0.8914
Non-inhibitor0.9028
Renal Organic Cation TransporterNon-inhibitor0.6792
Distribution
Subcellular localizationMitochondria0.7559
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7324
CYP450 2D6 SubstrateSubstrate0.6383
CYP450 3A4 SubstrateNon-substrate0.6279
CYP450 1A2 InhibitorNon-inhibitor0.8238
CYP450 2C9 InhibitorNon-inhibitor0.9382
CYP450 2D6 InhibitorInhibitor0.7602
CYP450 2C19 InhibitorNon-inhibitor0.8264
CYP450 3A4 InhibitorNon-inhibitor0.8421
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8915
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.5987
Non-inhibitor0.5707
AMES ToxicityNon AMES toxic0.9095
CarcinogensNon-carcinogens0.9383
Fish ToxicityHigh FHMT0.9663
Tetrahymena Pyriformis ToxicityHigh TPT0.9540
Honey Bee ToxicityLow HBT0.6188
BiodegradationNot ready biodegradable0.9118
Acute Oral ToxicityIII0.6467
Carcinogenicity (Three-class)Non-required0.7371

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.8331LogS
Caco-2 Permeability0.4817LogPapp, cm/s
Rat Acute Toxicity2.1260LD50, mol/kg
Fish Toxicity1.2236pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.3386pIGC50, ug/L

Related Foods

FADB-China ID F0070
Food Image No Pictures
Food Name Pork, red meat and liver
Food Chinese Name 猪肉、牛羊肉及肝脏
Food Type Non-processed food
References List of non-edible substances that may be illegally added in food (fourth batch)

Potential Illegal Additives

ID Structure Name Source PubChem Link


No Image

Ractopamine Hydrochloride		 

CAC Veterinary Drug, OpenFoodTox, ToxCast & Tox21 Chemicals

Link


No Image

Dobutamine		 

DrugBank, ToxCast & Tox21 Chemicals

Link


No Image

1,2-Benzenediol, 4-[2-[[3-(4-hydroxyphenyl)-1-methylpropyl]amino]ethyl]-, hydrochloride		 

HPV EPA Chemicals

Link


No Image

Ractopamine hydrochloride		 

CAC Veterinary Drug, OpenFoodTox, ToxCast & Tox21 Chemicals

Link

References

TitleDOI/PubMed/ISSN
List of non-edible substances that may be illegally added in food (fourth batch)