Bromoclenbuterol

Basic Info

FADB-China IDC0194
Substance NameBeta stimulants
Substance Chinese NameΒ-兴奋剂类药物
Molecular NameBromoclenbuterol
Molecular Chinese Name克伦特罗杂质
2D StructureNo image
CAS Number37153-52-9
PubChem CID2763157
FormulaC12H18BrClN2O
IUPAC Name1-(4-amino-3-bromo-5-chlorophenyl)-2-(tert-butylamino)ethanol
InChI KeyRBROAKIHDILEQG-UHFFFAOYSA-N
InChIInChI=1S/C12H18BrClN2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3
Canonical SMILES

CC(C)(C)NCC(C1=CC(=C(C(=C1)Br)N)Cl)O

Isomeric SMILES

CC(C)(C)NCC(C1=CC(=C(C(=C1)Br)N)Cl)O

CFM-ID 3.0URL Link
Related linksPlanting/breeding
Addition PurposesIncrease lean meat percentage
Molecular Synonyms
        
            Bromoclenbuterol
        
            37153-52-9
        
            Clenbuterol Impurity F
        
            AC1MC7W8
        
            SCHEMBL10614327
        
            DTXSID80376770
        
            ACM37153529
        
            FT-0730841
        
            1-(4-amino-3-bromo-5-chlorophenyl)-2-(tert-butylamino)ethanol
Data UploaderMinQing Cai
Update DateAug 02, 2019 12:08

Properties

Property NameProperty Value
Molecular Weight321.64
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Complexity247
Monoisotopic Mass320.0291
Exact Mass320.0291
XLogP2.3
Formal Charge0
Heavy Atom Count17
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

ADMET

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.8540
Human Intestinal AbsorptionHIA+0.9639
Caco-2 PermeabilityCaco2+0.5239
P-glycoprotein SubstrateSubstrate0.5497
P-glycoprotein InhibitorNon-inhibitor0.8746
Non-inhibitor0.9523
Renal Organic Cation TransporterNon-inhibitor0.8993
Distribution
Subcellular localizationMitochondria0.5437
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8142
CYP450 2D6 SubstrateNon-substrate0.7016
CYP450 3A4 SubstrateNon-substrate0.5791
CYP450 1A2 InhibitorNon-inhibitor0.8693
CYP450 2C9 InhibitorNon-inhibitor0.8541
CYP450 2D6 InhibitorNon-inhibitor0.9074
CYP450 2C19 InhibitorNon-inhibitor0.8687
CYP450 3A4 InhibitorNon-inhibitor0.8410
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.5527
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9704
Non-inhibitor0.8447
AMES ToxicityNon AMES toxic0.8692
CarcinogensNon-carcinogens0.5302
Fish ToxicityHigh FHMT0.8943
Tetrahymena Pyriformis ToxicityHigh TPT0.9974
Honey Bee ToxicityLow HBT0.7681
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityIII0.6006
Carcinogenicity (Three-class)Non-required0.5370

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.0554LogS
Caco-2 Permeability1.0276LogPapp, cm/s
Rat Acute Toxicity2.6047LD50, mol/kg
Fish Toxicity1.2656pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.8163pIGC50, 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

Brombuterol		 

, National Health Commission of the People's Republic of China

Link

References

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